(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol

C14H19F3N2O — CID 171175601

IUPAC(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(F)c1
InChIInChI=1S/C14H19F3N2O/c1-10-2-3-11(12(15)8-10)13(14(16,17)9-20)19-6-4-18-5-7-19/h2-3,8,13,18,20H,4-7,9H2,1H3/t13-/m0/s1
InChIKeyMOYFREZGDIHYLY-ZDUSSCGKSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds4

About (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175601) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171175601
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(F)c1
InChIInChI=1S/C14H19F3N2O/c1-10-2-3-11(12(15)8-10)13(14(16,17)9-20)19-6-4-18-5-7-19/h2-3,8,13,18,20H,4-7,9H2,1H3/t13-/m0/s1
InChIKeyMOYFREZGDIHYLY-ZDUSSCGKSA-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

Analyze (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol 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

(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
(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
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171175601) is (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol is Cc1ccc([C@H](N2CCNCC2)C(F)(F)CO)c(F)c1.
What is the InChIKey of (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is MOYFREZGDIHYLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-10-2-3-11(12(15)8-10)13(14(16,17)9-20)19-6-4-18-5-7-19/h2-3,8,13,18,20H,4-7,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-2,2-difluoro-3-(2-fluoro-4-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 (3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).