(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol

C14H19F3N2O — CID 171179192

IUPAC(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O/c1-10-11(3-2-4-12(10)15)13(14(16,17)9-20)19-7-5-18-6-8-19/h2-4,13,18,20H,5-9H2,1H3/t13-/m1/s1
InChIKeyVLNYSPMTDBCNQK-CYBMUJFWSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds4

About (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol

(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171179192) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171179192
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O/c1-10-11(3-2-4-12(10)15)13(14(16,17)9-20)19-7-5-18-6-8-19/h2-4,13,18,20H,5-9H2,1H3/t13-/m1/s1
InChIKeyVLNYSPMTDBCNQK-CYBMUJFWSA-N
XLogP1.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177518
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601
(3R)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171179344
(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175992
(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178091
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171179192) is (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol is Cc1c(F)cccc1[C@@H](N1CCNCC1)C(F)(F)CO.
What is the InChIKey of (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is VLNYSPMTDBCNQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-10-11(3-2-4-12(10)15)13(14(16,17)9-20)19-7-5-18-6-8-19/h2-4,13,18,20H,5-9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 288.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171179192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).