2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid

C14H10BrF2NO2 — CID 114887963

IUPAC2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-9-2-1-3-12(13(9)14(19)20)18-7-8-4-5-10(16)11(17)6-8/h1-6,18H,7H2,(H,19,20)
InChIKeyFACFBEXUNZELSE-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.04
Rot. Bonds4

About 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid

2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid (PubChem CID 114887963) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
PubChem CID114887963
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-9-2-1-3-12(13(9)14(19)20)18-7-8-4-5-10(16)11(17)6-8/h1-6,18H,7H2,(H,19,20)
InChIKeyFACFBEXUNZELSE-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-bromo-6-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106423289
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893
2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-[2-[(3,4-difluorophenyl)methylamino]phenyl]-N-methylacetamide
CID 43692182
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
2-[(4-bromophenyl)methylamino]-6-chlorobenzoic acid
CID 62711304
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
2-chloro-6-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710779
2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
CID 114888267

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid (CID 114887963) is 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid is O=C(O)c1c(Br)cccc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid?
The InChIKey is FACFBEXUNZELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-9-2-1-3-12(13(9)14(19)20)18-7-8-4-5-10(16)11(17)6-8/h1-6,18H,7H2,(H,19,20).
What are the key properties of 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid?
2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid has a molecular weight of 342.14 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 114887963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).