1-hexyl-4-(trifluoromethyl)azepine

C13H18F3N — CID 142657681

IUPAC1-hexyl-4-(trifluoromethyl)azepine
SMILESCCCCCCN1C=CC=C(C(F)(F)F)C=C1
InChIInChI=1S/C13H18F3N/c1-2-3-4-5-9-17-10-6-7-12(8-11-17)13(14,15)16/h6-8,10-11H,2-5,9H2,1H3
InChIKeyNMKORECHVZPEPQ-UHFFFAOYSA-N
MW245.29 g/mol
LogP4.40
Rot. Bonds5

About 1-hexyl-4-(trifluoromethyl)azepine

1-hexyl-4-(trifluoromethyl)azepine (PubChem CID 142657681) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-hexyl-4-(trifluoromethyl)azepine.

Molecular Properties

Compound Name1-hexyl-4-(trifluoromethyl)azepine
PubChem CID142657681
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-hexyl-4-(trifluoromethyl)azepine
SMILESCCCCCCN1C=CC=C(C(F)(F)F)C=C1
InChIInChI=1S/C13H18F3N/c1-2-3-4-5-9-17-10-6-7-12(8-11-17)13(14,15)16/h6-8,10-11H,2-5,9H2,1H3
InChIKeyNMKORECHVZPEPQ-UHFFFAOYSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,2-difluoropentyl)-2-ethenyl-N-methylbut-2-en-1-amine;propane
CID 144347598
1-butyl-4-methyl-2H-pyridine;fluoroform
CID 158677793
1-methyl-3-(2-methylidenebutyl)-4-(trifluoromethyl)-2H-pyridine
CID 170587751
(E)-N-(2,2-difluoropentyl)-2-ethenyl-N-methylbut-2-en-1-amine
CID 144347599

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(trifluoromethyl)azepine?
The IUPAC name of 1-hexyl-4-(trifluoromethyl)azepine (CID 142657681) is 1-hexyl-4-(trifluoromethyl)azepine.
What is the SMILES notation for 1-hexyl-4-(trifluoromethyl)azepine?
The canonical SMILES for 1-hexyl-4-(trifluoromethyl)azepine is CCCCCCN1C=CC=C(C(F)(F)F)C=C1.
What is the InChIKey of 1-hexyl-4-(trifluoromethyl)azepine?
The InChIKey is NMKORECHVZPEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-2-3-4-5-9-17-10-6-7-12(8-11-17)13(14,15)16/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 1-hexyl-4-(trifluoromethyl)azepine?
1-hexyl-4-(trifluoromethyl)azepine has a molecular weight of 245.29 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(trifluoromethyl)azepine is sourced from PubChem (CID 142657681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).