2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid

C17H18FNO2 — CID 79044451

IUPAC2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
SMILESCc1cc(F)cc(NC(C)(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-12-8-14(18)10-15(9-12)19-17(2,16(20)21)11-13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3,(H,20,21)
InChIKeyBLBJVHNBFSCZEU-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.63
Rot. Bonds5

About 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid

2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid (PubChem CID 79044451) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
PubChem CID79044451
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
SMILESCc1cc(F)cc(NC(C)(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18FNO2/c1-12-8-14(18)10-15(9-12)19-17(2,16(20)21)11-13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3,(H,20,21)
InChIKeyBLBJVHNBFSCZEU-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
2-(3-ethylanilino)-2-methyl-3-phenylpropanoic acid
CID 71564937
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
CID 79044474
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
3-anilino-3-methyl-4-phenylbutan-2-one
CID 131859757
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
3-cyclopropyl-2-(3-fluoro-5-methylanilino)-2-methylpropanamide
CID 113490089
2-anilino-2-methyl-3-phenylpropanamide
CID 55151227
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
3-fluoro-5-methyl-N-(4-phenylbutyl)aniline
CID 114333431
6,6,6-trifluoro-2-(3-fluoro-5-methylanilino)-2-methylhexanamide
CID 116535507

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid (CID 79044451) is 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid is Cc1cc(F)cc(NC(C)(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid?
The InChIKey is BLBJVHNBFSCZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12-8-14(18)10-15(9-12)19-17(2,16(20)21)11-13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid?
2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 79044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).