6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine

C24H28F3N — CID 130284366

IUPAC6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine
SMILESC=CC/C(=C/C)c1ccc(CCC2=CC=C(C)C(C(F)(F)F)N=C2C)cc1C
InChIInChI=1S/C24H28F3N/c1-6-8-20(7-2)22-14-11-19(15-17(22)4)10-13-21-12-9-16(3)23(24(25,26)27)28-18(21)5/h6-7,9,11-12,14-15,23H,1,8,10,13H2,2-5H3/b20-7-
InChIKeyRZJWLWJLUPLPAI-SCDVKCJHSA-N
MW387.49 g/mol
LogP7.19
Rot. Bonds6

About 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine

6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine (PubChem CID 130284366) has the molecular formula C24H28F3N and a molecular weight of 387.49 g/mol. Its IUPAC name is 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine.

Molecular Properties

Compound Name6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine
PubChem CID130284366
Molecular FormulaC24H28F3N
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine
SMILESC=CC/C(=C/C)c1ccc(CCC2=CC=C(C)C(C(F)(F)F)N=C2C)cc1C
InChIInChI=1S/C24H28F3N/c1-6-8-20(7-2)22-14-11-19(15-17(22)4)10-13-21-12-9-16(3)23(24(25,26)27)28-18(21)5/h6-7,9,11-12,14-15,23H,1,8,10,13H2,2-5H3/b20-7-
InChIKeyRZJWLWJLUPLPAI-SCDVKCJHSA-N
XLogP7.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 57.19
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 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine?
The IUPAC name of 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine (CID 130284366) is 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine.
What is the SMILES notation for 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine?
The canonical SMILES for 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine is C=CC/C(=C/C)c1ccc(CCC2=CC=C(C)C(C(F)(F)F)N=C2C)cc1C.
What is the InChIKey of 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine?
The InChIKey is RZJWLWJLUPLPAI-SCDVKCJHSA-N. The full InChI is InChI=1S/C24H28F3N/c1-6-8-20(7-2)22-14-11-19(15-17(22)4)10-13-21-12-9-16(3)23(24(25,26)27)28-18(21)5/h6-7,9,11-12,14-15,23H,1,8,10,13H2,2-5H3/b20-7-.
What are the key properties of 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine?
6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine has a molecular weight of 387.49 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(2Z)-hexa-2,5-dien-3-yl]-3-methylphenyl]ethyl]-3,7-dimethyl-2-(trifluoromethyl)-2H-azepine is sourced from PubChem (CID 130284366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).