(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride

C13H16ClF5N2O — CID 171176311

IUPAC(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.ClH/c14-9-5-8(6-10(15)11(9)16)12(13(17,18)7-21)20-3-1-19-2-4-20;/h5-6,12,19,21H,1-4,7H2;1H/t12-;/m0./s1
InChIKeyXCBHIIVCSHKFND-YDALLXLXSA-N
MW346.73 g/mol
LogP2.10
Rot. Bonds4

About (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride (PubChem CID 171176311) has the molecular formula C13H16ClF5N2O and a molecular weight of 346.73 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
PubChem CID171176311
Molecular FormulaC13H16ClF5N2O
Molecular Weight346.73 g/mol
Exact Mass346.09
IUPAC Name(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.ClH/c14-9-5-8(6-10(15)11(9)16)12(13(17,18)7-21)20-3-1-19-2-4-20;/h5-6,12,19,21H,1-4,7H2;1H/t12-;/m0./s1
InChIKeyXCBHIIVCSHKFND-YDALLXLXSA-N
XLogP2.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171278008
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride (CID 171176311) is (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.
What is the InChIKey of (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The InChIKey is XCBHIIVCSHKFND-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15F5N2O.ClH/c14-9-5-8(6-10(15)11(9)16)12(13(17,18)7-21)20-3-1-19-2-4-20;/h5-6,12,19,21H,1-4,7H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride has a molecular weight of 346.73 g/mol, XLogP of 2.10, 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-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171176311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).