(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C13H15Cl2F3N2O — CID 171177983

IUPAC(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2O/c14-8-1-2-9(16)10(11(8)15)12(13(17,18)7-21)20-5-3-19-4-6-20/h1-2,12,19,21H,3-7H2/t12-/m0/s1
InChIKeyKXRBEDSIHFNGCH-LBPRGKRZSA-N
MW343.18 g/mol
LogP2.71
Rot. Bonds4

About (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171177983) has the molecular formula C13H15Cl2F3N2O and a molecular weight of 343.18 g/mol. Its IUPAC name is (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171177983
Molecular FormulaC13H15Cl2F3N2O
Molecular Weight343.18 g/mol
Exact Mass342.05
IUPAC Name(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2O/c14-8-1-2-9(16)10(11(8)15)12(13(17,18)7-21)20-5-3-19-4-6-20/h1-2,12,19,21H,3-7H2/t12-/m0/s1
InChIKeyKXRBEDSIHFNGCH-LBPRGKRZSA-N
XLogP2.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-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

(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171181372
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180432
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180433
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171177098
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3R)-3-(2-bromo-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179151
(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171177983) is (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is KXRBEDSIHFNGCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15Cl2F3N2O/c14-8-1-2-9(16)10(11(8)15)12(13(17,18)7-21)20-5-3-19-4-6-20/h1-2,12,19,21H,3-7H2/t12-/m0/s1.
What are the key properties of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 343.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171177983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).