3-(trifluoromethyl)-4H-azepine

C7H6F3N — CID 142990956

IUPAC3-(trifluoromethyl)-4H-azepine
SMILESFC(F)(F)C1=CN=CC=CC1
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h1-2,4-5H,3H2
InChIKeyCKEMGSCDGNKLTH-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.46
Rot. Bonds

About 3-(trifluoromethyl)-4H-azepine

3-(trifluoromethyl)-4H-azepine (PubChem CID 142990956) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-4H-azepine
PubChem CID142990956
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name3-(trifluoromethyl)-4H-azepine
SMILESFC(F)(F)C1=CN=CC=CC1
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h1-2,4-5H,3H2
InChIKeyCKEMGSCDGNKLTH-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3-(trifluoromethyl)-4H-azepine (CID 142990956) is 3-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3-(trifluoromethyl)-4H-azepine is FC(F)(F)C1=CN=CC=CC1.
What is the InChIKey of 3-(trifluoromethyl)-4H-azepine?
The InChIKey is CKEMGSCDGNKLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h1-2,4-5H,3H2.
What are the key properties of 3-(trifluoromethyl)-4H-azepine?
3-(trifluoromethyl)-4H-azepine has a molecular weight of 161.13 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 142990956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).