5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one

C12H9BrF5NO2 — CID 106492674

IUPAC5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc(Br)c(C(F)(F)F)c2)CC1(F)F
InChIInChI=1S/C12H9BrF5NO2/c13-9-2-1-6(3-8(9)12(16,17)18)19-5-7-4-11(14,15)10(20)21-7/h1-3,7,19H,4-5H2
InChIKeyKKLULIYUYYISBH-UHFFFAOYSA-N
MW374.10 g/mol
LogP3.83
Rot. Bonds3

About 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one

5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492674) has the molecular formula C12H9BrF5NO2 and a molecular weight of 374.10 g/mol. Its IUPAC name is 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
PubChem CID106492674
Molecular FormulaC12H9BrF5NO2
Molecular Weight374.10 g/mol
Exact Mass372.97
IUPAC Name5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc(Br)c(C(F)(F)F)c2)CC1(F)F
InChIInChI=1S/C12H9BrF5NO2/c13-9-2-1-6(3-8(9)12(16,17)18)19-5-7-4-11(14,15)10(20)21-7/h1-3,7,19H,4-5H2
InChIKeyKKLULIYUYYISBH-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492270
4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
CID 106492310
5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492816
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492836
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
3,3-difluoro-5-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
CID 43680365
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one (CID 106492674) is 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one is O=C1OC(CNc2ccc(Br)c(C(F)(F)F)c2)CC1(F)F.
What is the InChIKey of 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is KKLULIYUYYISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF5NO2/c13-9-2-1-6(3-8(9)12(16,17)18)19-5-7-4-11(14,15)10(20)21-7/h1-3,7,19H,4-5H2.
What are the key properties of 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one?
5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 374.10 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).