4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid

C15H12BrF2NO2 — CID 63538826

IUPAC4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid
SMILESCN(Cc1cccc(Br)c1)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-19(8-9-3-2-4-11(16)5-9)14-12(17)6-10(15(20)21)7-13(14)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMOFBWMGPDCVOQA-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.06
Rot. Bonds4

About 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid

4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid (PubChem CID 63538826) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid
PubChem CID63538826
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid
SMILESCN(Cc1cccc(Br)c1)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H12BrF2NO2/c1-19(8-9-3-2-4-11(16)5-9)14-12(17)6-10(15(20)21)7-13(14)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMOFBWMGPDCVOQA-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanone
CID 61068200
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
4-amino-N-[(3-bromophenyl)methyl]-3-fluoro-N-methylbenzamide
CID 62682042
2-[(3-bromophenyl)methyl-methylamino]-1-(4-fluorophenyl)ethanone
CID 62035174
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
CID 61416401
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
1-[2-[(3-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 61416058
1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanol
CID 61416210

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid (CID 63538826) is 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid is CN(Cc1cccc(Br)c1)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid?
The InChIKey is MOFBWMGPDCVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-19(8-9-3-2-4-11(16)5-9)14-12(17)6-10(15(20)21)7-13(14)18/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid?
4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid has a molecular weight of 356.17 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63538826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).