1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane

C171H221ClF10O9 — CID 157362311

IUPAC1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane
SMILESCC(C)c1cc(O)ccc1F.CC(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)c1ccc(-c2ccccc2)c(O)c1.CC(C)c1ccc(OC2CCOCC2)cc1.CCOc1ccc(C(C)C)cc1C.CCOc1ccc(C(C)C)cc1C(C)(F)F.COc1cc(C(C)C)ccc1-c1ccccc1.COc1cc(C(C)C)ccc1OCC(C)(C)F.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C
InChIInChI=1S/C16H18O.C15H15F.C15H16O.C14H21FO2.C14H20O2.C13H18F2O.C12H18O.C11H13F3.2C11H16.C10H13Cl.2C10H13F.C9H11FO/c1-12(2)14-9-10-15(16(11-14)17-3)13-7-5-4-6-8-13;2*1-11(2)13-8-9-14(15(16)10-13)12-6-4-3-5-7-12;1-10(2)11-6-7-12(13(8-11)16-5)17-9-14(3,4)15;1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;1-5-16-12-7-6-10(9(2)3)8-11(12)13(4,14)15;1-5-13-12-7-6-11(9(2)3)8-10(12)4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-7-5-6-9(3)10(11)4;3*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-7(11)3-4-9(8)10/h4-12H,1-3H3;3-11H,1-2H3;3-11,16H,1-2H3;6-8,10H,9H2,1-5H3;3-6,11,14H,7-10H2,1-2H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;2*5-8H,1-4H3;3*4-7H,1-3H3;3-6,11H,1-2H3
InChIKeyBITYIICPWDTLSY-UHFFFAOYSA-N
MW2646.07 g/mol
LogP52.37
Rot. Bonds29

About 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane

1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane (PubChem CID 157362311) has the molecular formula C171H221ClF10O9 and a molecular weight of 2646.07 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane.

Molecular Properties

Compound Name1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane
PubChem CID157362311
Molecular FormulaC171H221ClF10O9
Molecular Weight2646.07 g/mol
Exact Mass2643.64
IUPAC Name1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane
SMILESCC(C)c1cc(O)ccc1F.CC(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)c1ccc(-c2ccccc2)c(O)c1.CC(C)c1ccc(OC2CCOCC2)cc1.CCOc1ccc(C(C)C)cc1C.CCOc1ccc(C(C)C)cc1C(C)(F)F.COc1cc(C(C)C)ccc1-c1ccccc1.COc1cc(C(C)C)ccc1OCC(C)(C)F.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C
InChIInChI=1S/C16H18O.C15H15F.C15H16O.C14H21FO2.C14H20O2.C13H18F2O.C12H18O.C11H13F3.2C11H16.C10H13Cl.2C10H13F.C9H11FO/c1-12(2)14-9-10-15(16(11-14)17-3)13-7-5-4-6-8-13;2*1-11(2)13-8-9-14(15(16)10-13)12-6-4-3-5-7-12;1-10(2)11-6-7-12(13(8-11)16-5)17-9-14(3,4)15;1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;1-5-16-12-7-6-10(9(2)3)8-11(12)13(4,14)15;1-5-13-12-7-6-11(9(2)3)8-10(12)4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-7-5-6-9(3)10(11)4;3*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-7(11)3-4-9(8)10/h4-12H,1-3H3;3-11H,1-2H3;3-11,16H,1-2H3;6-8,10H,9H2,1-5H3;3-6,11,14H,7-10H2,1-2H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;2*5-8H,1-4H3;3*4-7H,1-3H3;3-6,11H,1-2H3
InChIKeyBITYIICPWDTLSY-UHFFFAOYSA-N
XLogP52.37
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms191
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002646.07
LogP ≤ 552.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane?
The IUPAC name of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane (CID 157362311) is 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane.
What is the SMILES notation for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane?
The canonical SMILES for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane is CC(C)c1cc(O)ccc1F.CC(C)c1ccc(-c2ccccc2)c(F)c1.CC(C)c1ccc(-c2ccccc2)c(O)c1.CC(C)c1ccc(OC2CCOCC2)cc1.CCOc1ccc(C(C)C)cc1C.CCOc1ccc(C(C)C)cc1C(C)(F)F.COc1cc(C(C)C)ccc1-c1ccccc1.COc1cc(C(C)C)ccc1OCC(C)(C)F.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C.
What is the InChIKey of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane?
The InChIKey is BITYIICPWDTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H15F.C15H16O.C14H21FO2.C14H20O2.C13H18F2O.C12H18O.C11H13F3.2C11H16.C10H13Cl.2C10H13F.C9H11FO/c1-12(2)14-9-10-15(16(11-14)17-3)13-7-5-4-6-8-13;2*1-11(2)13-8-9-14(15(16)10-13)12-6-4-3-5-7-12;1-10(2)11-6-7-12(13(8-11)16-5)17-9-14(3,4)15;1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;1-5-16-12-7-6-10(9(2)3)8-11(12)13(4,14)15;1-5-13-12-7-6-11(9(2)3)8-10(12)4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-7-5-6-9(3)10(11)4;3*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-7(11)3-4-9(8)10/h4-12H,1-3H3;3-11H,1-2H3;3-11,16H,1-2H3;6-8,10H,9H2,1-5H3;3-6,11,14H,7-10H2,1-2H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;4-7H,1-3H3;2*5-8H,1-4H3;3*4-7H,1-3H3;3-6,11H,1-2H3.
What are the key properties of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane?
1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane has a molecular weight of 2646.07 g/mol, XLogP of 52.37, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-ethoxy-4-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-ethoxy-2-methyl-4-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-(2-fluoro-2-methylpropoxy)-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-phenyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methoxy-1-phenyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;2-phenyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane is sourced from PubChem (CID 157362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).