(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H17ClF6N2O — CID 171177518

IUPAC(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cccc(F)c1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2O.ClH/c15-10-3-1-2-9(11(10)14(18,19)20)12(13(16,17)8-23)22-6-4-21-5-7-22;/h1-3,12,21,23H,4-8H2;1H/t12-;/m0./s1
InChIKeyZWFIJRAZDLXADO-YDALLXLXSA-N
MW378.74 g/mol
LogP2.84
Rot. Bonds4

About (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171177518) has the molecular formula C14H17ClF6N2O and a molecular weight of 378.74 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171177518
Molecular FormulaC14H17ClF6N2O
Molecular Weight378.74 g/mol
Exact Mass378.09
IUPAC Name(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cccc(F)c1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2O.ClH/c15-10-3-1-2-9(11(10)14(18,19)20)12(13(16,17)8-23)22-6-4-21-5-7-22;/h1-3,12,21,23H,4-8H2;1H/t12-;/m0./s1
InChIKeyZWFIJRAZDLXADO-YDALLXLXSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(2-bromo-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179151
1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171167064
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
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]naphthalen-1-ol;hydrochloride
CID 171180287
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171177518) is (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@H](c1cccc(F)c1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ZWFIJRAZDLXADO-YDALLXLXSA-N. The full InChI is InChI=1S/C14H16F6N2O.ClH/c15-10-3-1-2-9(11(10)14(18,19)20)12(13(16,17)8-23)22-6-4-21-5-7-22;/h1-3,12,21,23H,4-8H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 378.74 g/mol, XLogP of 2.84, 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-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171177518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).