4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

C15H18F3N3O — CID 133328092

IUPAC4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-10-12(11-19)2-3-14(13)21-7-5-20(6-8-21)4-1-9-22/h2-3,10,22H,1,4-9H2
InChIKeyQFZKLTJLHHDJMT-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.08
Rot. Bonds4

About 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 133328092) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID133328092
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-10-12(11-19)2-3-14(13)21-7-5-20(6-8-21)4-1-9-22/h2-3,10,22H,1,4-9H2
InChIKeyQFZKLTJLHHDJMT-UHFFFAOYSA-N
XLogP2.08
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328095
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
2-[4-[4-cyano-2-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455475
4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
CID 59250212
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107213915
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-ol
CID 15572518
4-(4-propylpiperazin-1-yl)-3-(trifluoromethyl)aniline
CID 60925353
4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133448637

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 133328092) is 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCN(CCCO)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is QFZKLTJLHHDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)13-10-12(11-19)2-3-14(13)21-7-5-20(6-8-21)4-1-9-22/h2-3,10,22H,1,4-9H2.
What are the key properties of 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133328092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).