4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine

C14H16F3N — CID 123985591

IUPAC4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine
SMILESCC1C=CN=C(C2=CCC(C(F)(F)F)CC2)C=C1
InChIInChI=1S/C14H16F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2-3,7-10,12H,4-6H2,1H3
InChIKeyXAWXDNKQPOURGC-UHFFFAOYSA-N
MW255.28 g/mol
LogP4.44
Rot. Bonds1

About 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine

4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine (PubChem CID 123985591) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine.

Molecular Properties

Compound Name4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine
PubChem CID123985591
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine
SMILESCC1C=CN=C(C2=CCC(C(F)(F)F)CC2)C=C1
InChIInChI=1S/C14H16F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2-3,7-10,12H,4-6H2,1H3
InChIKeyXAWXDNKQPOURGC-UHFFFAOYSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4,6-Difluorocyclohexa-1,3-dien-1-yl)-4-methyl-3,4-dihydropyridine
CID 71069156
5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
2-butyl-3-ethyl-6-fluoro-3H-azepine
CID 123565806
N-ethenyl-1-[4-(trifluoromethyl)cyclohexen-1-yl]prop-2-en-1-imine
CID 123848729
N-methyl-1-[4-(trifluoromethyl)cyclohexen-1-yl]ethanimine
CID 123865859
1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine
CID 129066469
4-Tert-butyl-2-(3,3,3-trifluoropropyl)-3,4-dihydropyridine
CID 134216099
6-(trifluoromethyl)-6,7-dihydro-5H-indole
CID 153975006
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CID 166651414
4-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
CID 166812482
(E)-N-ethenyl-1,1,1-trifluoro-2,5,6-trimethyloct-2-en-4-imine
CID 166907528
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
CID 167149016

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine?
The IUPAC name of 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine (CID 123985591) is 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine.
What is the SMILES notation for 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine?
The canonical SMILES for 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine is CC1C=CN=C(C2=CCC(C(F)(F)F)CC2)C=C1.
What is the InChIKey of 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine?
The InChIKey is XAWXDNKQPOURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c1-10-2-7-13(18-9-8-10)11-3-5-12(6-4-11)14(15,16)17/h2-3,7-10,12H,4-6H2,1H3.
What are the key properties of 4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine?
4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine has a molecular weight of 255.28 g/mol, XLogP of 4.44, 1 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)cyclohexen-1-yl]-4H-azepine is sourced from PubChem (CID 123985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).