5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one

C15H12BrF2NO2 — CID 106492765

IUPAC5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc3cc(Br)ccc3c2)CC1(F)F
InChIInChI=1S/C15H12BrF2NO2/c16-11-3-1-10-6-12(4-2-9(10)5-11)19-8-13-7-15(17,18)14(20)21-13/h1-6,13,19H,7-8H2
InChIKeyLGPHZWQTPZBVPQ-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.96
Rot. Bonds3

About 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one

5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492765) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
PubChem CID106492765
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CNc2ccc3cc(Br)ccc3c2)CC1(F)F
InChIInChI=1S/C15H12BrF2NO2/c16-11-3-1-10-6-12(4-2-9(10)5-11)19-8-13-7-15(17,18)14(20)21-13/h1-6,13,19H,7-8H2
InChIKeyLGPHZWQTPZBVPQ-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.96
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-[[4-bromo-3-(trifluoromethyl)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492674
5-[(3-bromo-5-methoxyanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492836
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-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492956
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
6-bromo-N-[(3-methylcyclohexyl)methyl]naphthalen-2-amine
CID 81260489
3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
CID 106492962
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-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one (CID 106492765) is 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one is O=C1OC(CNc2ccc3cc(Br)ccc3c2)CC1(F)F.
What is the InChIKey of 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is LGPHZWQTPZBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-11-3-1-10-6-12(4-2-9(10)5-11)19-8-13-7-15(17,18)14(20)21-13/h1-6,13,19H,7-8H2.
What are the key properties of 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one?
5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 356.17 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).