2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

C13H13F3N2 — CID 60677832

IUPAC2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-5-3-7-18(9-11)12-6-2-1-4-10(12)8-17/h1-2,4,6,11H,3,5,7,9H2
InChIKeyUYMCHTUPHDKHFF-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.34
Rot. Bonds1

About 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 60677832) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID60677832
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-5-3-7-18(9-11)12-6-2-1-4-10(12)8-17/h1-2,4,6,11H,3,5,7,9H2
InChIKeyUYMCHTUPHDKHFF-UHFFFAOYSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80510057
2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 67958270
2-amino-3-[3-(trifluoromethyl)piperidin-1-yl]phenol
CID 168654651
3-[3-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 104540507
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
(1S)-1-[2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]propan-1-ol
CID 103960219
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
CID 97044380

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 60677832) is 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is N#Cc1ccccc1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is UYMCHTUPHDKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-13(15,16)11-5-3-7-18(9-11)12-6-2-1-4-10(12)8-17/h1-2,4,6,11H,3,5,7,9H2.
What are the key properties of 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 60677832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).