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

C14H21ClF2N2O — CID 171174730

IUPAC(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(F)c1F.Cl
InChIInChI=1S/C14H20F2N2O.ClH/c1-10-2-3-11(14(16)13(10)15)12(4-9-19)18-7-5-17-6-8-18;/h2-3,12,17,19H,4-9H2,1H3;1H/t12-;/m0./s1
InChIKeyUHDCLDVPAGIAIN-YDALLXLXSA-N
MW306.78 g/mol
LogP2.02
Rot. Bonds4

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

(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174730) has the molecular formula C14H21ClF2N2O and a molecular weight of 306.78 g/mol. Its IUPAC name is (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174730
Molecular FormulaC14H21ClF2N2O
Molecular Weight306.78 g/mol
Exact Mass306.13
IUPAC Name(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(F)c1F.Cl
InChIInChI=1S/C14H20F2N2O.ClH/c1-10-2-3-11(14(16)13(10)15)12(4-9-19)18-7-5-17-6-8-18;/h2-3,12,17,19H,4-9H2,1H3;1H/t12-;/m0./s1
InChIKeyUHDCLDVPAGIAIN-YDALLXLXSA-N
XLogP2.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-piperazin-1-yl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 171173703
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174303
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95459507
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171166576
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174730) is (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cc1ccc([C@H](CCO)N2CCNCC2)c(F)c1F.Cl.
What is the InChIKey of (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is UHDCLDVPAGIAIN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20F2N2O.ClH/c1-10-2-3-11(14(16)13(10)15)12(4-9-19)18-7-5-17-6-8-18;/h2-3,12,17,19H,4-9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 306.78 g/mol, XLogP of 2.02, 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-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).