1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene

C9H8ClF3 — CID 116841620

IUPAC1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
SMILESCc1cc(Cl)c(C(C)(F)F)cc1F
InChIInChI=1S/C9H8ClF3/c1-5-3-7(10)6(4-8(5)11)9(2,12)13/h3-4H,1-2H3
InChIKeyISGWZVJVPXFKBI-UHFFFAOYSA-N
MW208.61 g/mol
LogP3.90
Rot. Bonds1

About 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene

1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene (PubChem CID 116841620) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
PubChem CID116841620
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
SMILESCc1cc(Cl)c(C(C)(F)F)cc1F
InChIInChI=1S/C9H8ClF3/c1-5-3-7(10)6(4-8(5)11)9(2,12)13/h3-4H,1-2H3
InChIKeyISGWZVJVPXFKBI-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-chloro-5-fluoro-4-methylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839484
2-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-2-amine
CID 116963016
2-(2-chloro-5-fluoro-4-methylphenyl)-2,2-difluoroethanamine
CID 116838633
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
2-(2-chloro-5-fluoro-4-methylphenyl)-2-methylpropanehydrazide
CID 116844099
1,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
CID 51000124
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
CID 81050769
2-chloro-5-fluoro-4-methylbenzenethiol
CID 91874485
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008
1-chloro-2-(1-chloro-2,2-difluoropropyl)-5-fluoro-4-methylbenzene
CID 130758085
1,5-dichloro-2-(1,1-dichloroethyl)-4-fluorobenzene
CID 175360558
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene?
The IUPAC name of 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene (CID 116841620) is 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene is Cc1cc(Cl)c(C(C)(F)F)cc1F.
What is the InChIKey of 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene?
The InChIKey is ISGWZVJVPXFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-5-3-7(10)6(4-8(5)11)9(2,12)13/h3-4H,1-2H3.
What are the key properties of 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene?
1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene has a molecular weight of 208.61 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene is sourced from PubChem (CID 116841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).