2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol

C9H7ClF4O — CID 112575388

IUPAC2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
SMILESCc1ccc(F)c(C(O)C(F)(F)Cl)c1F
InChIInChI=1S/C9H7ClF4O/c1-4-2-3-5(11)6(7(4)12)8(15)9(10,13)14/h2-3,8,15H,1H3
InChIKeyBMSNUJJSZKEYOT-UHFFFAOYSA-N
MW242.60 g/mol
LogP3.14
Rot. Bonds2

About 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol

2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol (PubChem CID 112575388) has the molecular formula C9H7ClF4O and a molecular weight of 242.60 g/mol. Its IUPAC name is 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
PubChem CID112575388
Molecular FormulaC9H7ClF4O
Molecular Weight242.60 g/mol
Exact Mass242.01
IUPAC Name2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
SMILESCc1ccc(F)c(C(O)C(F)(F)Cl)c1F
InChIInChI=1S/C9H7ClF4O/c1-4-2-3-5(11)6(7(4)12)8(15)9(10,13)14/h2-3,8,15H,1H3
InChIKeyBMSNUJJSZKEYOT-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-chloro-2,2-difluoroethanol
CID 106942092
1-(2,6-difluoro-3-methylphenyl)-2-ethyl-2-methoxybutan-1-ol
CID 116752695
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol
CID 116752405
1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
CID 112575615
(2,6-difluoro-3-methylphenyl)-(2,6-difluorophenyl)methanol
CID 82820156
(5-chlorothiophen-2-yl)-(2,6-difluoro-3-methylphenyl)methanol
CID 82816406
1-(2,6-difluoro-3-methylphenyl)prop-2-en-1-ol
CID 115814951
1-(2,6-difluoro-3-methylphenyl)-2-methylprop-2-en-1-ol
CID 115817481
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
(2,6-difluoro-3-methylphenyl)-(4-fluorophenyl)methanol
CID 82815798
1-(2,6-difluoro-3-methylphenyl)propane-1,2,3-triol
CID 170819048

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol?
The IUPAC name of 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol (CID 112575388) is 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol is Cc1ccc(F)c(C(O)C(F)(F)Cl)c1F.
What is the InChIKey of 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol?
The InChIKey is BMSNUJJSZKEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4O/c1-4-2-3-5(11)6(7(4)12)8(15)9(10,13)14/h2-3,8,15H,1H3.
What are the key properties of 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol?
2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol has a molecular weight of 242.60 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol is sourced from PubChem (CID 112575388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).