2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine

C9H9F2NO — CID 162422503

IUPAC2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine
SMILESFC1(F)CNCc2ccccc2O1
InChIInChI=1S/C9H9F2NO/c10-9(11)6-12-5-7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2
InChIKeyBDXCMRXDXBDHOM-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.76
Rot. Bonds

About 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine

2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine (PubChem CID 162422503) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine.

Molecular Properties

Compound Name2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine
PubChem CID162422503
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Name2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine
SMILESFC1(F)CNCc2ccccc2O1
InChIInChI=1S/C9H9F2NO/c10-9(11)6-12-5-7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2
InChIKeyBDXCMRXDXBDHOM-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine?
The IUPAC name of 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine (CID 162422503) is 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine.
What is the SMILES notation for 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine?
The canonical SMILES for 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine is FC1(F)CNCc2ccccc2O1.
What is the InChIKey of 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine?
The InChIKey is BDXCMRXDXBDHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO/c10-9(11)6-12-5-7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2.
What are the key properties of 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine?
2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine has a molecular weight of 185.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,5-dihydro-3H-1,4-benzoxazepine is sourced from PubChem (CID 162422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).