2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile

C13H11F5N2 — CID 142449315

IUPAC2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H11F5N2/c14-10-6-12(11(15)5-8(10)7-19)20-3-1-9(2-4-20)13(16,17)18/h5-6,9H,1-4H2
InChIKeyPLPVBGKQQYMDRQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.62
Rot. Bonds1

About 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile

2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 142449315) has the molecular formula C13H11F5N2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID142449315
Molecular FormulaC13H11F5N2
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H11F5N2/c14-10-6-12(11(15)5-8(10)7-19)20-3-1-9(2-4-20)13(16,17)18/h5-6,9H,1-4H2
InChIKeyPLPVBGKQQYMDRQ-UHFFFAOYSA-N
XLogP3.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 118008416
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 103590507
(1S)-1-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanol
CID 79010590
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688
3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422905
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
4-chloro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-2-carbonitrile
CID 175640206
2-(4-tert-butylpiperidin-1-yl)-4-methylbenzonitrile
CID 63510324
2,5-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166062363
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 146019174
5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
CID 135337657

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 142449315) is 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(F)c(N2CCC(C(F)(F)F)CC2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is PLPVBGKQQYMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2/c14-10-6-12(11(15)5-8(10)7-19)20-3-1-9(2-4-20)13(16,17)18/h5-6,9H,1-4H2.
What are the key properties of 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 290.24 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 142449315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).