2-[4-(trifluoromethyl)phenyl]azepane

C13H16F3N — CID 3972899

IUPAC2-[4-(trifluoromethyl)phenyl]azepane
SMILESFC(F)(F)c1ccc(C2CCCCCN2)cc1
InChIInChI=1S/C13H16F3N/c14-13(15,16)11-7-5-10(6-8-11)12-4-2-1-3-9-17-12/h5-8,12,17H,1-4,9H2
InChIKeyUPODCADCMADPLI-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.91
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]azepane

2-[4-(trifluoromethyl)phenyl]azepane (PubChem CID 3972899) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]azepane.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]azepane
PubChem CID3972899
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-[4-(trifluoromethyl)phenyl]azepane
SMILESFC(F)(F)c1ccc(C2CCCCCN2)cc1
InChIInChI=1S/C13H16F3N/c14-13(15,16)11-7-5-10(6-8-11)12-4-2-1-3-9-17-12/h5-8,12,17H,1-4,9H2
InChIKeyUPODCADCMADPLI-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-tert-butylphenyl)piperidine
CID 4137790
8-[4-(trifluoromethyl)phenyl]azocan-2-one
CID 165498935
3-[(2S)-piperidin-2-yl]-5-(trifluoromethyl)pyridine
CID 131397807
4-piperidin-2-ylphenol
CID 19711202
(2S)-2-(4-bromophenyl)piperidine
CID 7022866
(2S)-2-phenylpiperidine
CID 10997356
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195520
(2S)-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperidine
CID 171195042
(2R)-2-(4-chlorophenyl)piperidine;hydrochloride
CID 155903197
2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 141175039
(2R)-2-[4-(4-methylphenyl)phenyl]piperidine
CID 165347942
5-[(2R)-pyrrolidin-2-yl]-2-(trifluoromethyl)pyridine
CID 97289984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]azepane?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]azepane (CID 3972899) is 2-[4-(trifluoromethyl)phenyl]azepane.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]azepane?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]azepane is FC(F)(F)c1ccc(C2CCCCCN2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]azepane?
The InChIKey is UPODCADCMADPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c14-13(15,16)11-7-5-10(6-8-11)12-4-2-1-3-9-17-12/h5-8,12,17H,1-4,9H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]azepane?
2-[4-(trifluoromethyl)phenyl]azepane has a molecular weight of 243.27 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]azepane is sourced from PubChem (CID 3972899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).