2-(trifluoromethyl)-2H-azepine

C7H6F3N — CID 123630124

IUPAC2-(trifluoromethyl)-2H-azepine
SMILESFC(F)(F)C1C=CC=CC=N1
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h1-6H
InChIKeyMQAJLRFMYXVQJK-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.11
Rot. Bonds

About 2-(trifluoromethyl)-2H-azepine

2-(trifluoromethyl)-2H-azepine (PubChem CID 123630124) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2H-azepine.

Molecular Properties

Compound Name2-(trifluoromethyl)-2H-azepine
PubChem CID123630124
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name2-(trifluoromethyl)-2H-azepine
SMILESFC(F)(F)C1C=CC=CC=N1
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h1-6H
InChIKeyMQAJLRFMYXVQJK-UHFFFAOYSA-N
XLogP2.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(trifluoromethyl)-2H-pyrrole
CID 67621404
(2S)-2-(trifluoromethyl)-2,5-dihydropyridine
CID 91580648
6-methyl-2-(trifluoromethyl)-2H-azepine
CID 166944561
2-(Trifluoromethyl)-2,3-dihydropyridine
CID 162546551
2,2-Difluoroazepine
CID 174903955
2-methyl-2H-azepine
CID 141766889

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2H-azepine?
The IUPAC name of 2-(trifluoromethyl)-2H-azepine (CID 123630124) is 2-(trifluoromethyl)-2H-azepine.
What is the SMILES notation for 2-(trifluoromethyl)-2H-azepine?
The canonical SMILES for 2-(trifluoromethyl)-2H-azepine is FC(F)(F)C1C=CC=CC=N1.
What is the InChIKey of 2-(trifluoromethyl)-2H-azepine?
The InChIKey is MQAJLRFMYXVQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h1-6H.
What are the key properties of 2-(trifluoromethyl)-2H-azepine?
2-(trifluoromethyl)-2H-azepine has a molecular weight of 161.13 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2H-azepine is sourced from PubChem (CID 123630124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).