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

C12H12BrF2NO3 — CID 106492836

IUPAC5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCOc1cc(Br)cc(NCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C12H12BrF2NO3/c1-18-9-3-7(13)2-8(4-9)16-6-10-5-12(14,15)11(17)19-10/h2-4,10,16H,5-6H2,1H3
InChIKeyWOJVQQZZYDLOTN-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.82
Rot. Bonds4

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

5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492836) has the molecular formula C12H12BrF2NO3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
PubChem CID106492836
Molecular FormulaC12H12BrF2NO3
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Name5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
SMILESCOc1cc(Br)cc(NCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C12H12BrF2NO3/c1-18-9-3-7(13)2-8(4-9)16-6-10-5-12(14,15)11(17)19-10/h2-4,10,16H,5-6H2,1H3
InChIKeyWOJVQQZZYDLOTN-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
5-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492674
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492956
4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
CID 106492310
3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
CID 106492495
3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one (CID 106492836) is 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one is COc1cc(Br)cc(NCC2CC(F)(F)C(=O)O2)c1.
What is the InChIKey of 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is WOJVQQZZYDLOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3/c1-18-9-3-7(13)2-8(4-9)16-6-10-5-12(14,15)11(17)19-10/h2-4,10,16H,5-6H2,1H3.
What are the key properties of 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one?
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 336.13 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).