1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane

C128H166Cl3F13N2 — CID 158569365

IUPAC1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane
SMILESC.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(C(F)(F)F)c1F.CC(C)c1ncccc1F.Cc1c(F)cccc1C(C)C.Cc1ccc(C)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.Cc1cccc(F)c1C(C)C.Cc1cnc(C(C)C)c(F)c1
InChIInChI=1S/3C11H16.C10H10F4.4C10H13F.C9H10Cl2.C9H10ClF.C9H10F2.C9H12FN.C8H10FN.CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)7-4-3-5-8(9(7)11)10(12,13)14;2*1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)10-8(3)5-4-6-9(10)11;3*1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)9-8(10)4-7(3)5-11-9;1-6(2)8-7(9)4-3-5-10-8;/h3*5-8H,1-4H3;3-6H,1-2H3;4*4-7H,1-3H3;3*3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyHRWUPSZSSSFZDF-UHFFFAOYSA-N
MW2086.08 g/mol
LogP43.72
Rot. Bonds13

About 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane

1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane (PubChem CID 158569365) has the molecular formula C128H166Cl3F13N2 and a molecular weight of 2086.08 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane
PubChem CID158569365
Molecular FormulaC128H166Cl3F13N2
Molecular Weight2086.08 g/mol
Exact Mass2083.19
IUPAC Name1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane
SMILESC.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(C(F)(F)F)c1F.CC(C)c1ncccc1F.Cc1c(F)cccc1C(C)C.Cc1ccc(C)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.Cc1cccc(F)c1C(C)C.Cc1cnc(C(C)C)c(F)c1
InChIInChI=1S/3C11H16.C10H10F4.4C10H13F.C9H10Cl2.C9H10ClF.C9H10F2.C9H12FN.C8H10FN.CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)7-4-3-5-8(9(7)11)10(12,13)14;2*1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)10-8(3)5-4-6-9(10)11;3*1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)9-8(10)4-7(3)5-11-9;1-6(2)8-7(9)4-3-5-10-8;/h3*5-8H,1-4H3;3-6H,1-2H3;4*4-7H,1-3H3;3*3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyHRWUPSZSSSFZDF-UHFFFAOYSA-N
XLogP43.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002086.08
LogP ≤ 543.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane with MolForge

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Related Compounds

4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-2'-(pyridin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908904
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(5-chloro-3-fluoropyridine)
CID 155908919
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
2,2'-(5,5'-Difluoro-4,4'-dimethyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908941
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908954

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane?
The IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane (CID 158569365) is 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane.
What is the SMILES notation for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane?
The canonical SMILES for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane is C.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(C(F)(F)F)c1F.CC(C)c1ncccc1F.Cc1c(F)cccc1C(C)C.Cc1ccc(C)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.Cc1cccc(F)c1C(C)C.Cc1cnc(C(C)C)c(F)c1.
What is the InChIKey of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane?
The InChIKey is HRWUPSZSSSFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H16.C10H10F4.4C10H13F.C9H10Cl2.C9H10ClF.C9H10F2.C9H12FN.C8H10FN.CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)7-4-3-5-8(9(7)11)10(12,13)14;2*1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)10-8(3)5-4-6-9(10)11;3*1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)9-8(10)4-7(3)5-11-9;1-6(2)8-7(9)4-3-5-10-8;/h3*5-8H,1-4H3;3-6H,1-2H3;4*4-7H,1-3H3;3*3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4.
What are the key properties of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane?
1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane has a molecular weight of 2086.08 g/mol, XLogP of 43.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;bis(1-fluoro-4-methyl-2-propan-2-ylbenzene);3-fluoro-5-methyl-2-propan-2-ylpyridine;3-fluoro-2-propan-2-ylpyridine;2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 158569365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).