1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine

C20H32F3NO — CID 145451311

IUPAC1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine
SMILESCC1=C(/C=C\COCC(F)(F)F)CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C20H32F3NO/c1-17-9-12-24(13-10-18-6-3-2-4-7-18)14-11-19(17)8-5-15-25-16-20(21,22)23/h5,8,18H,2-4,6-7,9-16H2,1H3/b8-5-
InChIKeyMEJIPQGTAMOBGV-YVMONPNESA-N
MW359.48 g/mol
LogP5.50
Rot. Bonds7

About 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine

1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine (PubChem CID 145451311) has the molecular formula C20H32F3NO and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine
PubChem CID145451311
Molecular FormulaC20H32F3NO
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine
SMILESCC1=C(/C=C\COCC(F)(F)F)CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C20H32F3NO/c1-17-9-12-24(13-10-18-6-3-2-4-7-18)14-11-19(17)8-5-15-25-16-20(21,22)23/h5,8,18H,2-4,6-7,9-16H2,1H3/b8-5-
InChIKeyMEJIPQGTAMOBGV-YVMONPNESA-N
XLogP5.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine
CID 155347200
4-(2-Cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene
CID 155347347
(Z,2E)-N-(cyclohexylmethyl)-2-ethylidene-N-hexyl-5-methoxypent-3-en-1-amine
CID 142550079

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine (CID 145451311) is 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine is CC1=C(/C=C\COCC(F)(F)F)CCN(CCC2CCCCC2)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine?
The InChIKey is MEJIPQGTAMOBGV-YVMONPNESA-N. The full InChI is InChI=1S/C20H32F3NO/c1-17-9-12-24(13-10-18-6-3-2-4-7-18)14-11-19(17)8-5-15-25-16-20(21,22)23/h5,8,18H,2-4,6-7,9-16H2,1H3/b8-5-.
What are the key properties of 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine?
1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine has a molecular weight of 359.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-4-methyl-5-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 145451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).