7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine

C14H16F3N — CID 162547068

IUPAC7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine
SMILESFC(F)(F)C1=CCCC(CC2=NCC=CCC2)=C1
InChIInChI=1S/C14H16F3N/c15-14(16,17)12-6-4-5-11(9-12)10-13-7-2-1-3-8-18-13/h1,3,6,9H,2,4-5,7-8,10H2
InChIKeyQPAJYONQEVJRPC-UHFFFAOYSA-N
MW255.28 g/mol
LogP4.38
Rot. Bonds2

About 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine

7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine (PubChem CID 162547068) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine.

Molecular Properties

Compound Name7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine
PubChem CID162547068
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine
SMILESFC(F)(F)C1=CCCC(CC2=NCC=CCC2)=C1
InChIInChI=1S/C14H16F3N/c15-14(16,17)12-6-4-5-11(9-12)10-13-7-2-1-3-8-18-13/h1,3,6,9H,2,4-5,7-8,10H2
InChIKeyQPAJYONQEVJRPC-UHFFFAOYSA-N
XLogP4.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine?
The IUPAC name of 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine (CID 162547068) is 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine.
What is the SMILES notation for 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine?
The canonical SMILES for 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine is FC(F)(F)C1=CCCC(CC2=NCC=CCC2)=C1.
What is the InChIKey of 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine?
The InChIKey is QPAJYONQEVJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c15-14(16,17)12-6-4-5-11(9-12)10-13-7-2-1-3-8-18-13/h1,3,6,9H,2,4-5,7-8,10H2.
What are the key properties of 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine?
7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine has a molecular weight of 255.28 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5,6-dihydro-2H-azepine is sourced from PubChem (CID 162547068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).