5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid

C15H15FN2O2 — CID 82536536

IUPAC5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
SMILESCN(C)c1ccc(Nc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H15FN2O2/c1-18(2)12-6-3-10(4-7-12)17-11-5-8-14(16)13(9-11)15(19)20/h3-9,17H,1-2H3,(H,19,20)
InChIKeyLTELVONDJSMVFL-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.33
Rot. Bonds4

About 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid

5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid (PubChem CID 82536536) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
PubChem CID82536536
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
SMILESCN(C)c1ccc(Nc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H15FN2O2/c1-18(2)12-6-3-10(4-7-12)17-11-5-8-14(16)13(9-11)15(19)20/h3-9,17H,1-2H3,(H,19,20)
InChIKeyLTELVONDJSMVFL-UHFFFAOYSA-N
XLogP3.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(3-methoxyanilino)benzoic acid
CID 82537034
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
2-fluoro-5-(pyridin-3-ylamino)benzoic acid
CID 82537495
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
2-fluoro-5-(2-methoxyanilino)benzoic acid
CID 82537069
5-(2-chloroanilino)-2-fluorobenzoic acid
CID 82536969
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid (CID 82536536) is 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid is CN(C)c1ccc(Nc2ccc(F)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid?
The InChIKey is LTELVONDJSMVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-18(2)12-6-3-10(4-7-12)17-11-5-8-14(16)13(9-11)15(19)20/h3-9,17H,1-2H3,(H,19,20).
What are the key properties of 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid?
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid has a molecular weight of 274.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid is sourced from PubChem (CID 82536536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).