7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one

C12H10F3NO2 — CID 115099119

IUPAC7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2OCC12CC2
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)7-1-2-9-8(5-7)16-10(17)11(3-4-11)6-18-9/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyBTFJHFARCHXZRQ-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.82
Rot. Bonds

About 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one

7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one (PubChem CID 115099119) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
PubChem CID115099119
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2OCC12CC2
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)7-1-2-9-8(5-7)16-10(17)11(3-4-11)6-18-9/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyBTFJHFARCHXZRQ-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134794743
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099804
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
6-(trifluoromethyl)spiro[1H-indole-3,4'-oxane]-2-one
CID 125421520
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097759
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
CID 115095228

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one (CID 115099119) is 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one is O=C1Nc2cc(C(F)(F)F)ccc2OCC12CC2.
What is the InChIKey of 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one?
The InChIKey is BTFJHFARCHXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)7-1-2-9-8(5-7)16-10(17)11(3-4-11)6-18-9/h1-2,5H,3-4,6H2,(H,16,17).
What are the key properties of 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one?
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one has a molecular weight of 257.21 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115099119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).