(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C13H16ClF3N2O — CID 171177100

IUPAC(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1ccc(Cl)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O/c14-10-2-1-9(7-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyOPECPGNJXCZKCU-LBPRGKRZSA-N
MW308.73 g/mol
LogP2.05
Rot. Bonds4

About (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171177100) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171177100
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1ccc(Cl)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O/c14-10-2-1-9(7-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyOPECPGNJXCZKCU-LBPRGKRZSA-N
XLogP2.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175626
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983
(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171177100) is (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@H](c1ccc(Cl)c(F)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is OPECPGNJXCZKCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c14-10-2-1-9(7-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 308.73 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).