4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride

C13H15ClF3N3O — CID 146064882

IUPAC4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCNC(CO)C2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O.ClH/c14-13(15,16)12-5-11(2-1-9(12)6-17)19-4-3-18-10(7-19)8-20;/h1-2,5,10,18,20H,3-4,7-8H2;1H
InChIKeyAQGYSMJIRBMKOR-UHFFFAOYSA-N
MW321.73 g/mol
LogP1.77
Rot. Bonds2

About 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride

4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 146064882) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID146064882
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCNC(CO)C2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O.ClH/c14-13(15,16)12-5-11(2-1-9(12)6-17)19-4-3-18-10(7-19)8-20;/h1-2,5,10,18,20H,3-4,7-8H2;1H
InChIKeyAQGYSMJIRBMKOR-UHFFFAOYSA-N
XLogP1.77
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
CID 102683469
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 146064882) is 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(N2CCNC(CO)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is AQGYSMJIRBMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O.ClH/c14-13(15,16)12-5-11(2-1-9(12)6-17)19-4-3-18-10(7-19)8-20;/h1-2,5,10,18,20H,3-4,7-8H2;1H.
What are the key properties of 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 321.73 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 146064882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).