4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine

C14H18F3N — CID 123320115

IUPAC4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine
SMILESCC1C=CC(=C2CCC(C(F)(F)F)CC2)N=CC1
InChIInChI=1S/C14H18F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2,7,9-10,12H,3-6,8H2,1H3/b13-11-
InChIKeyVKOXCGYNISMXOT-QBFSEMIESA-N
MW257.30 g/mol
LogP4.66
Rot. Bonds

About 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine

4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine (PubChem CID 123320115) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine.

Molecular Properties

Compound Name4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine
PubChem CID123320115
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine
SMILESCC1C=CC(=C2CCC(C(F)(F)F)CC2)N=CC1
InChIInChI=1S/C14H18F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2,7,9-10,12H,3-6,8H2,1H3/b13-11-
InChIKeyVKOXCGYNISMXOT-QBFSEMIESA-N
XLogP4.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine
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8-methyl-3-propyl-4,5,8,9-tetrahydro-3H-1-benzazepine
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(5R)-5-methyl-3,4,5,6-tetrahydroquinoline
CID 159248655
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine?
The IUPAC name of 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine (CID 123320115) is 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine.
What is the SMILES notation for 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine?
The canonical SMILES for 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine is CC1C=CC(=C2CCC(C(F)(F)F)CC2)N=CC1.
What is the InChIKey of 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine?
The InChIKey is VKOXCGYNISMXOT-QBFSEMIESA-N. The full InChI is InChI=1S/C14H18F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2,7,9-10,12H,3-6,8H2,1H3/b13-11-.
What are the key properties of 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine?
4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine has a molecular weight of 257.30 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine is sourced from PubChem (CID 123320115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).