4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

C13H12F4N2 — CID 23149988

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cc(F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C13H12F4N2/c14-11-6-9(5-10(7-11)13(15,16)17)12(8-18)1-3-19-4-2-12/h5-7,19H,1-4H2
InChIKeyCHTVHVBWLIMEKC-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.99
Rot. Bonds1

About 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (PubChem CID 23149988) has the molecular formula C13H12F4N2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
PubChem CID23149988
Molecular FormulaC13H12F4N2
Molecular Weight272.24 g/mol
Exact Mass272.09
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cc(F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C13H12F4N2/c14-11-6-9(5-10(7-11)13(15,16)17)12(8-18)1-3-19-4-2-12/h5-7,19H,1-4H2
InChIKeyCHTVHVBWLIMEKC-UHFFFAOYSA-N
XLogP2.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (CID 23149988) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is N#CC1(c2cc(F)cc(C(F)(F)F)c2)CCNCC1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The InChIKey is CHTVHVBWLIMEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2/c14-11-6-9(5-10(7-11)13(15,16)17)12(8-18)1-3-19-4-2-12/h5-7,19H,1-4H2.
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile has a molecular weight of 272.24 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 23149988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).