2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid

C15H13F2NO2 — CID 62649705

IUPAC2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
SMILESCCN(c1cccc(F)c1)c1c(F)cccc1C(=O)O
InChIInChI=1S/C15H13F2NO2/c1-2-18(11-6-3-5-10(16)9-11)14-12(15(19)20)7-4-8-13(14)17/h3-9H,2H2,1H3,(H,19,20)
InChIKeyXNGWSFZAKATXSJ-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.82
Rot. Bonds4

About 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid

2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid (PubChem CID 62649705) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
PubChem CID62649705
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
SMILESCCN(c1cccc(F)c1)c1c(F)cccc1C(=O)O
InChIInChI=1S/C15H13F2NO2/c1-2-18(11-6-3-5-10(16)9-11)14-12(15(19)20)7-4-8-13(14)17/h3-9H,2H2,1H3,(H,19,20)
InChIKeyXNGWSFZAKATXSJ-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
4-(N-ethyl-3-fluoroanilino)thiophene-2-carboxylic acid
CID 113403969
3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
2-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 76923932
1-[4-(N-ethyl-3-fluoroanilino)-2-hydroxyphenyl]ethanone
CID 79600398
2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
CID 79523101
4-(N-ethyl-2-fluoroanilino)-2-methylbenzoic acid
CID 62135800
2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765126
2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 55112458
2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid (CID 62649705) is 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid is CCN(c1cccc(F)c1)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid?
The InChIKey is XNGWSFZAKATXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-2-18(11-6-3-5-10(16)9-11)14-12(15(19)20)7-4-8-13(14)17/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid?
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 62649705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).