2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid

C13H17BrFNO2 — CID 107540222

IUPAC2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
SMILESCN(CC(C)(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)7-16(4)9-6-5-8(12(17)18)10(14)11(9)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyMUHUKXQUINJPAE-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.77
Rot. Bonds3

About 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid

2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid (PubChem CID 107540222) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
PubChem CID107540222
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
SMILESCN(CC(C)(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)7-16(4)9-6-5-8(12(17)18)10(14)11(9)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyMUHUKXQUINJPAE-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
CID 107540192
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
CID 114888148
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-bromo-3,4-difluorobenzoic acid
CID 22621204
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid (CID 107540222) is 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid is CN(CC(C)(C)C)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid?
The InChIKey is MUHUKXQUINJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,3)7-16(4)9-6-5-8(12(17)18)10(14)11(9)15/h5-6H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid?
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).