3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid

C18H20FNO2 — CID 82320080

IUPAC3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
SMILESCc1ccccc1N(Cc1cccc(F)c1)CC(C)C(=O)O
InChIInChI=1S/C18H20FNO2/c1-13-6-3-4-9-17(13)20(11-14(2)18(21)22)12-15-7-5-8-16(19)10-15/h3-10,14H,11-12H2,1-2H3,(H,21,22)
InChIKeyBLQVYJCNMJVODH-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.86
Rot. Bonds6

About 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid

3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid (PubChem CID 82320080) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
PubChem CID82320080
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
SMILESCc1ccccc1N(Cc1cccc(F)c1)CC(C)C(=O)O
InChIInChI=1S/C18H20FNO2/c1-13-6-3-4-9-17(13)20(11-14(2)18(21)22)12-15-7-5-8-16(19)10-15/h3-10,14H,11-12H2,1-2H3,(H,21,22)
InChIKeyBLQVYJCNMJVODH-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330515
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
1-(N-benzyl-2-methylanilino)propan-2-one
CID 21318921
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
CID 82321121
N-[2-(N-acetyl-2-methylanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 113057339
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid (CID 82320080) is 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid is Cc1ccccc1N(Cc1cccc(F)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid?
The InChIKey is BLQVYJCNMJVODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13-6-3-4-9-17(13)20(11-14(2)18(21)22)12-15-7-5-8-16(19)10-15/h3-10,14H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid?
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid has a molecular weight of 301.36 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82320080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).