3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid

C15H13BrFNO2 — CID 103249428

IUPAC3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
SMILESCc1cc(NCc2ccc(C(=O)O)cc2Br)ccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-6-12(4-5-14(9)17)18-8-11-3-2-10(15(19)20)7-13(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyUNQRKACXNHUUAH-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.21
Rot. Bonds4

About 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid

3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid (PubChem CID 103249428) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
PubChem CID103249428
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
SMILESCc1cc(NCc2ccc(C(=O)O)cc2Br)ccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9-6-12(4-5-14(9)17)18-8-11-3-2-10(15(19)20)7-13(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyUNQRKACXNHUUAH-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid (CID 103249428) is 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid is Cc1cc(NCc2ccc(C(=O)O)cc2Br)ccc1F.
What is the InChIKey of 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The InChIKey is UNQRKACXNHUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-6-12(4-5-14(9)17)18-8-11-3-2-10(15(19)20)7-13(11)16/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 103249428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).