2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid

C14H10FN3O2 — CID 83215886

IUPAC2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
SMILESN#Cc1cccc(Nc2ccc(F)c(N)c2C(=O)O)c1
InChIInChI=1S/C14H10FN3O2/c15-10-4-5-11(12(13(10)17)14(19)20)18-9-3-1-2-8(6-9)7-16/h1-6,18H,17H2,(H,19,20)
InChIKeyRVOOJYMLHKSWPH-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.72
Rot. Bonds3

About 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid

2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid (PubChem CID 83215886) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
PubChem CID83215886
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
SMILESN#Cc1cccc(Nc2ccc(F)c(N)c2C(=O)O)c1
InChIInChI=1S/C14H10FN3O2/c15-10-4-5-11(12(13(10)17)14(19)20)18-9-3-1-2-8(6-9)7-16/h1-6,18H,17H2,(H,19,20)
InChIKeyRVOOJYMLHKSWPH-UHFFFAOYSA-N
XLogP2.72
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
CID 83206087
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940
2-amino-6-(3-chloro-2-fluoroanilino)-3-fluorobenzoic acid
CID 83214767
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
3-(3-cyanoanilino)-6-methylpyridine-2-carboxylic acid
CID 69235478
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid (CID 83215886) is 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid is N#Cc1cccc(Nc2ccc(F)c(N)c2C(=O)O)c1.
What is the InChIKey of 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid?
The InChIKey is RVOOJYMLHKSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-10-4-5-11(12(13(10)17)14(19)20)18-9-3-1-2-8(6-9)7-16/h1-6,18H,17H2,(H,19,20).
What are the key properties of 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid?
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid has a molecular weight of 271.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 83215886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).