2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid

C14H9BrFN3O2 — CID 107793023

IUPAC2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
SMILESN#Cc1ccc(Nc2cc(C(=O)O)c(N)cc2F)c(Br)c1
InChIInChI=1S/C14H9BrFN3O2/c15-9-3-7(6-17)1-2-12(9)19-13-4-8(14(20)21)11(18)5-10(13)16/h1-5,19H,18H2,(H,20,21)
InChIKeyBVMFPYUHFDXMQH-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.48
Rot. Bonds3

About 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid

2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid (PubChem CID 107793023) has the molecular formula C14H9BrFN3O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
PubChem CID107793023
Molecular FormulaC14H9BrFN3O2
Molecular Weight350.15 g/mol
Exact Mass348.99
IUPAC Name2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
SMILESN#Cc1ccc(Nc2cc(C(=O)O)c(N)cc2F)c(Br)c1
InChIInChI=1S/C14H9BrFN3O2/c15-9-3-7(6-17)1-2-12(9)19-13-4-8(14(20)21)11(18)5-10(13)16/h1-5,19H,18H2,(H,20,21)
InChIKeyBVMFPYUHFDXMQH-UHFFFAOYSA-N
XLogP3.48
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.48
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

2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
CID 62269481
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
4-amino-3-(2-bromo-4-cyanoanilino)benzamide
CID 107787252
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
5-amino-6-(2-bromo-4-cyanoanilino)pyridine-3-carboxylic acid
CID 107793033
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid
CID 107637840
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid (CID 107793023) is 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid is N#Cc1ccc(Nc2cc(C(=O)O)c(N)cc2F)c(Br)c1.
What is the InChIKey of 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid?
The InChIKey is BVMFPYUHFDXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O2/c15-9-3-7(6-17)1-2-12(9)19-13-4-8(14(20)21)11(18)5-10(13)16/h1-5,19H,18H2,(H,20,21).
What are the key properties of 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid?
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid has a molecular weight of 350.15 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid is sourced from PubChem (CID 107793023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).