7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine

C17H10ClF3O — CID 102490802

IUPAC7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine
SMILESFC(F)(F)C1=Cc2cc(Cl)ccc2OC(c2ccccc2)=C1
InChIInChI=1S/C17H10ClF3O/c18-14-6-7-15-12(9-14)8-13(17(19,20)21)10-16(22-15)11-4-2-1-3-5-11/h1-10H
InChIKeyPMZOSEKXLIPQQV-UHFFFAOYSA-N
MW322.71 g/mol
LogP5.72
Rot. Bonds1

About 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine

7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine (PubChem CID 102490802) has the molecular formula C17H10ClF3O and a molecular weight of 322.71 g/mol. Its IUPAC name is 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine.

Molecular Properties

Compound Name7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine
PubChem CID102490802
Molecular FormulaC17H10ClF3O
Molecular Weight322.71 g/mol
Exact Mass322.04
IUPAC Name7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine
SMILESFC(F)(F)C1=Cc2cc(Cl)ccc2OC(c2ccccc2)=C1
InChIInChI=1S/C17H10ClF3O/c18-14-6-7-15-12(9-14)8-13(17(19,20)21)10-16(22-15)11-4-2-1-3-5-11/h1-10H
InChIKeyPMZOSEKXLIPQQV-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.71
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine?
The IUPAC name of 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine (CID 102490802) is 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine.
What is the SMILES notation for 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine?
The canonical SMILES for 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine is FC(F)(F)C1=Cc2cc(Cl)ccc2OC(c2ccccc2)=C1.
What is the InChIKey of 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine?
The InChIKey is PMZOSEKXLIPQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3O/c18-14-6-7-15-12(9-14)8-13(17(19,20)21)10-16(22-15)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine?
7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine has a molecular weight of 322.71 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-phenyl-4-(trifluoromethyl)-1-benzoxepine is sourced from PubChem (CID 102490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).