4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C14H19Cl2F3N2O — CID 171172752

IUPAC4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](CC(F)(F)F)N2CCNCC2)c1O.Cl
InChIInChI=1S/C14H18ClF3N2O.ClH/c1-9-6-10(15)7-11(13(9)21)12(8-14(16,17)18)20-4-2-19-3-5-20;/h6-7,12,19,21H,2-5,8H2,1H3;1H/t12-;/m1./s1
InChIKeyVEDCYTJNIMACED-UTONKHPSSA-N
MW359.22 g/mol
LogP3.67
Rot. Bonds3

About 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171172752) has the molecular formula C14H19Cl2F3N2O and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171172752
Molecular FormulaC14H19Cl2F3N2O
Molecular Weight359.22 g/mol
Exact Mass358.08
IUPAC Name4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](CC(F)(F)F)N2CCNCC2)c1O.Cl
InChIInChI=1S/C14H18ClF3N2O.ClH/c1-9-6-10(15)7-11(13(9)21)12(8-14(16,17)18)20-4-2-19-3-5-20;/h6-7,12,19,21H,2-5,8H2,1H3;1H/t12-;/m1./s1
InChIKeyVEDCYTJNIMACED-UTONKHPSSA-N
XLogP3.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171162681
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171183229
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171283334
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171172752) is 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cc1cc(Cl)cc([C@@H](CC(F)(F)F)N2CCNCC2)c1O.Cl.
What is the InChIKey of 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is VEDCYTJNIMACED-UTONKHPSSA-N. The full InChI is InChI=1S/C14H18ClF3N2O.ClH/c1-9-6-10(15)7-11(13(9)21)12(8-14(16,17)18)20-4-2-19-3-5-20;/h6-7,12,19,21H,2-5,8H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 359.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171172752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).