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

C12H11BrF3NO2 — CID 106492956

IUPAC5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCc1cc(Br)c(F)cc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H11BrF3NO2/c1-6-2-8(13)9(14)3-10(6)17-5-7-4-12(15,16)11(18)19-7/h2-3,7,17H,4-5H2,1H3
InChIKeyYLDLUYGDNGQDML-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.26
Rot. Bonds3

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

5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492956) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
PubChem CID106492956
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCc1cc(Br)c(F)cc1NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H11BrF3NO2/c1-6-2-8(13)9(14)3-10(6)17-5-7-4-12(15,16)11(18)19-7/h2-3,7,17H,4-5H2,1H3
InChIKeyYLDLUYGDNGQDML-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
CID 114223927
5-[(2,3-difluoroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492449
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492674
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492836
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
5-[(3,4-dimethoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492270
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one (CID 106492956) is 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one is Cc1cc(Br)c(F)cc1NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is YLDLUYGDNGQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-6-2-8(13)9(14)3-10(6)17-5-7-4-12(15,16)11(18)19-7/h2-3,7,17H,4-5H2,1H3.
What are the key properties of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one?
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 338.12 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).