2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine

C16H10F3NO — CID 154246303

IUPAC2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine
SMILESFC(F)(F)c1ccc(C2=COC=c3ccccc3=N2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-11(6-8-13)15-10-21-9-12-3-1-2-4-14(12)20-15/h1-10H
InChIKeyDMFCQHUTVRYWJL-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.09
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine

2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine (PubChem CID 154246303) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine
PubChem CID154246303
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine
SMILESFC(F)(F)c1ccc(C2=COC=c3ccccc3=N2)cc1
InChIInChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-11(6-8-13)15-10-21-9-12-3-1-2-4-14(12)20-15/h1-10H
InChIKeyDMFCQHUTVRYWJL-UHFFFAOYSA-N
XLogP3.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine (CID 154246303) is 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine is FC(F)(F)c1ccc(C2=COC=c3ccccc3=N2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine?
The InChIKey is DMFCQHUTVRYWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c17-16(18,19)13-7-5-11(6-8-13)15-10-21-9-12-3-1-2-4-14(12)20-15/h1-10H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine?
2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine has a molecular weight of 289.26 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4,1-benzoxazepine is sourced from PubChem (CID 154246303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).