4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid

C14H11BrFNO2 — CID 55224143

IUPAC4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO2/c1-8-6-9(14(18)19)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyFJKJFAWIFADYAH-UHFFFAOYSA-N
MW324.15 g/mol
LogP4.34
Rot. Bonds3

About 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid

4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid (PubChem CID 55224143) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
PubChem CID55224143
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO2/c1-8-6-9(14(18)19)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyFJKJFAWIFADYAH-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid
CID 114260464
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
2-[4-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
CID 84611404
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
4-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 103822569
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid (CID 55224143) is 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid?
The InChIKey is FJKJFAWIFADYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c1-8-6-9(14(18)19)2-4-12(8)17-13-5-3-10(15)7-11(13)16/h2-7,17H,1H3,(H,18,19).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid?
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid has a molecular weight of 324.15 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid is sourced from PubChem (CID 55224143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).