2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol

C9H9ClF2O — CID 112575230

IUPAC2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)C(F)(F)Cl)cc1
InChIInChI=1S/C9H9ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3
InChIKeyQMIKISHOXVROIE-UHFFFAOYSA-N
MW206.62 g/mol
LogP2.86
Rot. Bonds2

About 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol

2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol (PubChem CID 112575230) has the molecular formula C9H9ClF2O and a molecular weight of 206.62 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
PubChem CID112575230
Molecular FormulaC9H9ClF2O
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)C(F)(F)Cl)cc1
InChIInChI=1S/C9H9ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3
InChIKeyQMIKISHOXVROIE-UHFFFAOYSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(3,5-dimethylphenyl)-2,2-difluoroethanol
CID 112575182
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
CID 102550305
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
2-chloro-1-(3,4-difluorophenyl)-2,2-difluoroethanol
CID 112575331
1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
CID 23234190
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 58703528
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
(1R)-2,2,2-trifluoro-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]ethanol
CID 129388575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol (CID 112575230) is 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)C(F)(F)Cl)cc1.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol?
The InChIKey is QMIKISHOXVROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3.
What are the key properties of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol?
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol has a molecular weight of 206.62 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 112575230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).