3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid

C22H20FNO2 — CID 170945281

IUPAC3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid
SMILESCc1ccc(NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1F
InChIInChI=1S/C22H20FNO2/c1-15-7-12-19(13-20(15)23)24-21(14-22(25)26)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-13,21,24H,14H2,1H3,(H,25,26)
InChIKeyLNFWZDHUSSOLGL-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.43
Rot. Bonds6

About 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid

3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid (PubChem CID 170945281) has the molecular formula C22H20FNO2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid
PubChem CID170945281
Molecular FormulaC22H20FNO2
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid
SMILESCc1ccc(NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1F
InChIInChI=1S/C22H20FNO2/c1-15-7-12-19(13-20(15)23)24-21(14-22(25)26)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-13,21,24H,14H2,1H3,(H,25,26)
InChIKeyLNFWZDHUSSOLGL-UHFFFAOYSA-N
XLogP5.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid
CID 170945256
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
2-(3-fluoro-4-methylanilino)-2-phenylacetamide
CID 47137894
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
N-(3-fluoro-4-methylphenyl)-2,2-diphenylacetamide
CID 676006
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
2-(3-fluoro-4-methylanilino)-N-pentan-3-ylpropanamide
CID 43113139
3-(2-aminoethylamino)-3-phenylpropanoic acid
CID 145335697

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid (CID 170945281) is 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid is Cc1ccc(NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid?
The InChIKey is LNFWZDHUSSOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2/c1-15-7-12-19(13-20(15)23)24-21(14-22(25)26)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-13,21,24H,14H2,1H3,(H,25,26).
What are the key properties of 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid?
3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 170945281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).