4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid

C13H19FN2O2 — CID 62711868

IUPAC4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H19FN2O2/c1-13(2,16(3)4)8-15-11-6-5-9(12(17)18)7-10(11)14/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyWRYBHLPYMGNHTQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.28
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid

4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid (PubChem CID 62711868) has the molecular formula C13H19FN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
PubChem CID62711868
Molecular FormulaC13H19FN2O2
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H19FN2O2/c1-13(2,16(3)4)8-15-11-6-5-9(12(17)18)7-10(11)14/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyWRYBHLPYMGNHTQ-UHFFFAOYSA-N
XLogP2.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
3-fluoro-N-methyl-4-(2,2,2-trifluoroethylamino)benzamide
CID 59156732
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
CID 62993477
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190369
3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511861
4-(2-ethylhexylamino)-3-fluorobenzoic acid
CID 114004413

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid (CID 62711868) is 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid is CN(C)C(C)(C)CNc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid?
The InChIKey is WRYBHLPYMGNHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-13(2,16(3)4)8-15-11-6-5-9(12(17)18)7-10(11)14/h5-7,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid?
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 62711868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).