4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine

C23H20ClF4N — CID 143474069

IUPAC4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine
SMILESCC1=CN=C(C(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)C=CC1CCl
InChIInChI=1S/C23H20ClF4N/c1-15-14-29-22(8-7-17(15)13-24)21(9-16-5-3-2-4-6-16)18-10-19(23(26,27)28)12-20(25)11-18/h2-8,10-12,14,17,21H,9,13H2,1H3
InChIKeyLEVKWJDGIHZBMH-UHFFFAOYSA-N
MW421.87 g/mol
LogP6.94
Rot. Bonds5

About 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine

4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine (PubChem CID 143474069) has the molecular formula C23H20ClF4N and a molecular weight of 421.87 g/mol. Its IUPAC name is 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine.

Molecular Properties

Compound Name4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine
PubChem CID143474069
Molecular FormulaC23H20ClF4N
Molecular Weight421.87 g/mol
Exact Mass421.12
IUPAC Name4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine
SMILESCC1=CN=C(C(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)C=CC1CCl
InChIInChI=1S/C23H20ClF4N/c1-15-14-29-22(8-7-17(15)13-24)21(9-16-5-3-2-4-6-16)18-10-19(23(26,27)28)12-20(25)11-18/h2-8,10-12,14,17,21H,9,13H2,1H3
InChIKeyLEVKWJDGIHZBMH-UHFFFAOYSA-N
XLogP6.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.87
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine?
The IUPAC name of 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine (CID 143474069) is 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine.
What is the SMILES notation for 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine?
The canonical SMILES for 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine is CC1=CN=C(C(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)C=CC1CCl.
What is the InChIKey of 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine?
The InChIKey is LEVKWJDGIHZBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N/c1-15-14-29-22(8-7-17(15)13-24)21(9-16-5-3-2-4-6-16)18-10-19(23(26,27)28)12-20(25)11-18/h2-8,10-12,14,17,21H,9,13H2,1H3.
What are the key properties of 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine?
4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine has a molecular weight of 421.87 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-methyl-4H-azepine is sourced from PubChem (CID 143474069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).