2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid

C16H15BrFNO2 — CID 79044474

IUPAC2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
SMILESCc1cc(F)cc(NC(C)(C(=O)O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrFNO2/c1-10-6-13(18)9-14(7-10)19-16(2,15(20)21)11-4-3-5-12(17)8-11/h3-9,19H,1-2H3,(H,20,21)
InChIKeyDDYAVJXRMPJVLO-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.31
Rot. Bonds4

About 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid

2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid (PubChem CID 79044474) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
PubChem CID79044474
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
SMILESCc1cc(F)cc(NC(C)(C(=O)O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrFNO2/c1-10-6-13(18)9-14(7-10)19-16(2,15(20)21)11-4-3-5-12(17)8-11/h3-9,19H,1-2H3,(H,20,21)
InChIKeyDDYAVJXRMPJVLO-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850
2-(3-bromophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994863
2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid
CID 60992588
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281
2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82955551
2-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
CID 60994028
2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
CID 79044451
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
2-(5-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanoic acid
CID 82955167
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
2-(3-bromophenyl)-2-(4-chloroanilino)propanamide
CID 60992656

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid (CID 79044474) is 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid is Cc1cc(F)cc(NC(C)(C(=O)O)c2cccc(Br)c2)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid?
The InChIKey is DDYAVJXRMPJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-10-6-13(18)9-14(7-10)19-16(2,15(20)21)11-4-3-5-12(17)8-11/h3-9,19H,1-2H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid?
2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid has a molecular weight of 352.20 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid is sourced from PubChem (CID 79044474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).