3-(trifluoromethyl)-4,5-dihydro-3H-azepine

C7H8F3N — CID 142991420

IUPAC3-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESFC(F)(F)C1C=NC=CCC1
InChIInChI=1S/C7H8F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h2,4-6H,1,3H2
InChIKeyOBQOLMXXTGQIAT-UHFFFAOYSA-N
MW163.14 g/mol
LogP2.54
Rot. Bonds

About 3-(trifluoromethyl)-4,5-dihydro-3H-azepine

3-(trifluoromethyl)-4,5-dihydro-3H-azepine (PubChem CID 142991420) has the molecular formula C7H8F3N and a molecular weight of 163.14 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-4,5-dihydro-3H-azepine
PubChem CID142991420
Molecular FormulaC7H8F3N
Molecular Weight163.14 g/mol
Exact Mass163.06
IUPAC Name3-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESFC(F)(F)C1C=NC=CCC1
InChIInChI=1S/C7H8F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h2,4-6H,1,3H2
InChIKeyOBQOLMXXTGQIAT-UHFFFAOYSA-N
XLogP2.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 3-(trifluoromethyl)-4,5-dihydro-3H-azepine (CID 142991420) is 3-(trifluoromethyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 3-(trifluoromethyl)-4,5-dihydro-3H-azepine is FC(F)(F)C1C=NC=CCC1.
What is the InChIKey of 3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The InChIKey is OBQOLMXXTGQIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N/c8-7(9,10)6-3-1-2-4-11-5-6/h2,4-6H,1,3H2.
What are the key properties of 3-(trifluoromethyl)-4,5-dihydro-3H-azepine?
3-(trifluoromethyl)-4,5-dihydro-3H-azepine has a molecular weight of 163.14 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 142991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).