1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol

C12H15ClF2O — CID 54009144

IUPAC1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol
SMILESCCC(C)(O)C(F)(F)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClF2O/c1-3-11(2,16)12(14,15)8-9-5-4-6-10(13)7-9/h4-7,16H,3,8H2,1-2H3
InChIKeyZNJQTPHHQJIKKI-UHFFFAOYSA-N
MW248.70 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol

1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol (PubChem CID 54009144) has the molecular formula C12H15ClF2O and a molecular weight of 248.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol
PubChem CID54009144
Molecular FormulaC12H15ClF2O
Molecular Weight248.70 g/mol
Exact Mass248.08
IUPAC Name1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol
SMILESCCC(C)(O)C(F)(F)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClF2O/c1-3-11(2,16)12(14,15)8-9-5-4-6-10(13)7-9/h4-7,16H,3,8H2,1-2H3
InChIKeyZNJQTPHHQJIKKI-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol?
The IUPAC name of 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol (CID 54009144) is 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol?
The canonical SMILES for 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol is CCC(C)(O)C(F)(F)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol?
The InChIKey is ZNJQTPHHQJIKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O/c1-3-11(2,16)12(14,15)8-9-5-4-6-10(13)7-9/h4-7,16H,3,8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol?
1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol has a molecular weight of 248.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol is sourced from PubChem (CID 54009144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).