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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Related Compounds

spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride
CID 126838700
2,2-difluoro-3,4-dihydrochromene
CID 14418574
3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
CID 137347673
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
CID 15810165
3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]
CID 136561007
2,14-dioxa-6,18-diazatricyclo[18.4.0.08,13]tetracosa-1(24),8,10,12,20,22-hexaene
CID 10592252
2,3-dihydro-1,2-benzoxazole
CID 18782711
(2S)-spiro[3,4-dihydrochromene-2,3'-piperidine]
CID 129406410
benzene;2,3-dihydro-1H-isoindole
CID 161490745
azane;2,3-dihydro-1H-isoindole
CID 23342931
N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 92607607

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).