3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile

C17H18F4N2O — CID 59683196

IUPAC3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)C(F)(F)F)CC1)c1cccc(F)c1
InChIInChI=1S/C17H18F4N2O/c18-15-3-1-2-13(11-15)14(4-7-22)10-12-5-8-23(9-6-12)16(24)17(19,20)21/h1-3,11-12,14H,4-6,8-10H2
InChIKeyLHDITEKPFKLPNM-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.01
Rot. Bonds4

About 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile

3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile (PubChem CID 59683196) has the molecular formula C17H18F4N2O and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile
PubChem CID59683196
Molecular FormulaC17H18F4N2O
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)C(F)(F)F)CC1)c1cccc(F)c1
InChIInChI=1S/C17H18F4N2O/c18-15-3-1-2-13(11-15)14(4-7-22)10-12-5-8-23(9-6-12)16(24)17(19,20)21/h1-3,11-12,14H,4-6,8-10H2
InChIKeyLHDITEKPFKLPNM-UHFFFAOYSA-N
XLogP4.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AI3-37157
CID 760213
Piperidine, N-acetyl-4-benzyl-
CID 299608
1-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 21133880
4,4,4-trifluoro-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
CID 23723278
2-Oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
CID 118714746
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
3-(4-Benzylpiperidin-1-yl)-3-oxopropanenitrile
CID 1540933
SMARt751
CID 90254017
N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-butenamide
CID 23724009
3-[2-(3,4-Difluorophenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 45175800
3-[2-(2,6-Difluorophenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 45221251
1-{4-[(4-Fluorophenyl)methyl]piperidin-1-yl}propan-1-one
CID 53564114

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile?
The IUPAC name of 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile (CID 59683196) is 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile?
The canonical SMILES for 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile is N#CCC(CC1CCN(C(=O)C(F)(F)F)CC1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile?
The InChIKey is LHDITEKPFKLPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O/c18-15-3-1-2-13(11-15)14(4-7-22)10-12-5-8-23(9-6-12)16(24)17(19,20)21/h1-3,11-12,14H,4-6,8-10H2.
What are the key properties of 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile?
3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile has a molecular weight of 342.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butanenitrile is sourced from PubChem (CID 59683196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).