1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol

C11H13ClF2O — CID 112575174

IUPAC1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol
SMILESCc1cccc(C)c1CC(O)C(F)(F)Cl
InChIInChI=1S/C11H13ClF2O/c1-7-4-3-5-8(2)9(7)6-10(15)11(12,13)14/h3-5,10,15H,6H2,1-2H3
InChIKeyOWSYHCSVTBCNBL-UHFFFAOYSA-N
MW234.67 g/mol
LogP3.04
Rot. Bonds3

About 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol

1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol (PubChem CID 112575174) has the molecular formula C11H13ClF2O and a molecular weight of 234.67 g/mol. Its IUPAC name is 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol
PubChem CID112575174
Molecular FormulaC11H13ClF2O
Molecular Weight234.67 g/mol
Exact Mass234.06
IUPAC Name1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol
SMILESCc1cccc(C)c1CC(O)C(F)(F)Cl
InChIInChI=1S/C11H13ClF2O/c1-7-4-3-5-8(2)9(7)6-10(15)11(12,13)14/h3-5,10,15H,6H2,1-2H3
InChIKeyOWSYHCSVTBCNBL-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 53.04
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

3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol
CID 112575476
(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
CID 86308791
1-(4-chloro-2,5-difluorophenyl)-2-(2,6-dimethylphenyl)ethanol
CID 115828495
(2R)-1-(2,6-dimethylphenyl)propan-2-amine;hydrochloride
CID 175702028
1-(2-chloro-4-methylphenyl)-2-(2,6-dimethylphenyl)ethanol
CID 106859457
1-(3-chlorothiophen-2-yl)-2-(2,6-dimethylphenyl)ethanol
CID 115828463
1-chloro-1,1-difluoro-3-(1-methylbenzimidazol-2-yl)propan-2-ol
CID 112575265
1-chloro-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1,1-difluoropropan-2-ol
CID 112575426
1-chloro-3-(3-chlorothiophen-2-yl)-1,1-difluoropropan-2-ol
CID 130534535
1-(2,6-dimethylphenyl)-4-methoxy-3-methylbutan-2-ol
CID 116502601
1-(2,6-dimethylphenyl)-3-methoxypentan-2-ol
CID 116710695
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol?
The IUPAC name of 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol (CID 112575174) is 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol?
The canonical SMILES for 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol is Cc1cccc(C)c1CC(O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol?
The InChIKey is OWSYHCSVTBCNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O/c1-7-4-3-5-8(2)9(7)6-10(15)11(12,13)14/h3-5,10,15H,6H2,1-2H3.
What are the key properties of 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol?
1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol has a molecular weight of 234.67 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 112575174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).