1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol

C9H8ClF3O — CID 104632767

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
SMILESCc1cc(C(O)C(F)F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF3O/c1-4-2-5(8(14)9(12)13)6(10)3-7(4)11/h2-3,8-9,14H,1H3
InChIKeyCTFKKBAIDWNWRJ-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.09
Rot. Bonds2

About 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol

1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol (PubChem CID 104632767) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
PubChem CID104632767
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
SMILESCc1cc(C(O)C(F)F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF3O/c1-4-2-5(8(14)9(12)13)6(10)3-7(4)11/h2-3,8-9,14H,1H3
InChIKeyCTFKKBAIDWNWRJ-UHFFFAOYSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 81045937
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluorophenyl)methanol
CID 81045704
1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 81045782
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 81045090
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81046025
(2-chloro-4-fluoro-5-methylphenyl)-(2-chloro-4-methylphenyl)methanol
CID 106862791
(2-chloro-4-fluoro-5-methylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 81045779
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
(2-chloro-4-fluoro-5-methylphenyl)-(2,5-dimethylphenyl)methanol
CID 81050730
(2-chloro-4-fluoro-5-methylphenyl)-(2,3-dimethylphenyl)methanol
CID 81050964
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol (CID 104632767) is 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol is Cc1cc(C(O)C(F)F)c(Cl)cc1F.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol?
The InChIKey is CTFKKBAIDWNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-4-2-5(8(14)9(12)13)6(10)3-7(4)11/h2-3,8-9,14H,1H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol?
1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol has a molecular weight of 224.61 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol is sourced from PubChem (CID 104632767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).