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

C11H9BrClF2NO2 — CID 107619895

IUPAC5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc(Br)c(Cl)c2)CC1(F)F
InChIInChI=1S/C11H9BrClF2NO2/c12-8-2-1-6(3-9(8)13)16-5-7-4-11(14,15)10(17)18-7/h1-3,7,16H,4-5H2
InChIKeyAYUBDHXDDZTUOH-UHFFFAOYSA-N
MW340.55 g/mol
LogP3.47
Rot. Bonds3

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

5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 107619895) has the molecular formula C11H9BrClF2NO2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
PubChem CID107619895
Molecular FormulaC11H9BrClF2NO2
Molecular Weight340.55 g/mol
Exact Mass338.95
IUPAC Name5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc(Br)c(Cl)c2)CC1(F)F
InChIInChI=1S/C11H9BrClF2NO2/c12-8-2-1-6(3-9(8)13)16-5-7-4-11(14,15)10(17)18-7/h1-3,7,16H,4-5H2
InChIKeyAYUBDHXDDZTUOH-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492674
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492270
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492836
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492478
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
4-bromo-3-chloro-N-(2-propan-2-ylsulfonylethyl)aniline
CID 107619790

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one (CID 107619895) is 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one is O=C1OC(CNc2ccc(Br)c(Cl)c2)CC1(F)F.
What is the InChIKey of 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is AYUBDHXDDZTUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF2NO2/c12-8-2-1-6(3-9(8)13)16-5-7-4-11(14,15)10(17)18-7/h1-3,7,16H,4-5H2.
What are the key properties of 5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one?
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 340.55 g/mol, XLogP of 3.47, 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-chloroanilino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 107619895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).