2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)

C78H122Cl2F4 — CID 163434511

IUPAC2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
SMILESC.C.C.C.CC(C)c1cc(F)c(C(C)C)c(Cl)c1.CC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.Cc1cc(C(C)C)ccc1C(C)C.Cc1cc(C(C)C)ccc1C(C)C
InChIInChI=1S/2C13H20.C12H16ClF.C12H17Cl.C12H16F2.C12H17F.4CH4/c2*1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;;;;/h2*6-10H,1-5H3;5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3;4*1H4
InChIKeyATHOATSESIEYOZ-UHFFFAOYSA-N
MW1206.73 g/mol
LogP28.62
Rot. Bonds12

About 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)

2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) (PubChem CID 163434511) has the molecular formula C78H122Cl2F4 and a molecular weight of 1206.73 g/mol. Its IUPAC name is 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene).

Molecular Properties

Compound Name2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
PubChem CID163434511
Molecular FormulaC78H122Cl2F4
Molecular Weight1206.73 g/mol
Exact Mass1204.89
IUPAC Name2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
SMILESC.C.C.C.CC(C)c1cc(F)c(C(C)C)c(Cl)c1.CC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.Cc1cc(C(C)C)ccc1C(C)C.Cc1cc(C(C)C)ccc1C(C)C
InChIInChI=1S/2C13H20.C12H16ClF.C12H17Cl.C12H16F2.C12H17F.4CH4/c2*1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;;;;/h2*6-10H,1-5H3;5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3;4*1H4
InChIKeyATHOATSESIEYOZ-UHFFFAOYSA-N
XLogP28.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.73
LogP ≤ 528.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) with MolForge

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Related Compounds

1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
CID 157344584
2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-fluoro-2-methyl-4-propan-2-ylbenzene
CID 144880341
1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158586439
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
1-chloro-2-[5-(2-chloro-4-propan-2-ylphenyl)hexan-2-yl]-4-fluoro-5-propan-2-ylbenzene
CID 155383409
2-chloro-1-fluoro-4-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 165085981
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
1-chloro-2-[1-(2-chloro-4-fluorophenyl)ethyl]-4-propan-2-ylbenzene
CID 170073168
(2-chloro-4-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 55152989
1-chloro-2-fluoro-4-propan-2-ylbenzene;1-chloro-3-fluoro-5-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-fluoro-1-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 158981770
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)?
The IUPAC name of 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) (CID 163434511) is 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene).
What is the SMILES notation for 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)?
The canonical SMILES for 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) is C.C.C.C.CC(C)c1cc(F)c(C(C)C)c(Cl)c1.CC(C)c1cc(F)c(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.Cc1cc(C(C)C)ccc1C(C)C.Cc1cc(C(C)C)ccc1C(C)C.
What is the InChIKey of 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)?
The InChIKey is ATHOATSESIEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20.C12H16ClF.C12H17Cl.C12H16F2.C12H17F.4CH4/c2*1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-7(2)9-5-10(13)12(8(3)4)11(14)6-9;1-8(2)10-5-6-11(9(3)4)12(13)7-10;;;;/h2*6-10H,1-5H3;5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-9H,1-4H3;4*1H4.
What are the key properties of 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)?
2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) has a molecular weight of 1206.73 g/mol, XLogP of 28.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene) is sourced from PubChem (CID 163434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).