3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid

C13H18FNO2 — CID 82318676

IUPAC3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccccc1F)C(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-10(3)13(16)17)12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyKTKKMPBGEFGAGI-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.76
Rot. Bonds5

About 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid

3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid (PubChem CID 82318676) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
PubChem CID82318676
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccccc1F)C(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-10(3)13(16)17)12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyKTKKMPBGEFGAGI-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
2-fluoro-6-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 79511953
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
3-[N-(1-carboxyethyl)-2-chloroanilino]-2-methylpropanoic acid
CID 82317218
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[[2-(2-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228737
2-fluoro-N,N-di(propan-2-yl)aniline
CID 67920255
N-(2-fluorophenyl)-N-propan-2-ylbenzamide
CID 141030490
(2S)-3-(N-carbamoyl-2-hydroxyanilino)-2-methylpropanoic acid
CID 851678
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid (CID 82318676) is 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid is CC(CN(c1ccccc1F)C(C)C)C(=O)O.
What is the InChIKey of 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid?
The InChIKey is KTKKMPBGEFGAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)15(8-10(3)13(16)17)12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid?
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).