3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid

C11H14FNO3 — CID 104643855

IUPAC3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(NCC(C)(O)C(=O)O)c(F)c1
InChIInChI=1S/C11H14FNO3/c1-7-3-4-9(8(12)5-7)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyYOOSGOJDCWPKFZ-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.38
Rot. Bonds4

About 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid

3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643855) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID104643855
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(NCC(C)(O)C(=O)O)c(F)c1
InChIInChI=1S/C11H14FNO3/c1-7-3-4-9(8(12)5-7)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyYOOSGOJDCWPKFZ-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluoro-4-methylanilino)-2-methylpropanoic acid
CID 82236350
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
3-amino-N-(2-fluoro-4-methylphenyl)-2,2,3-trimethylbutanamide
CID 65264934
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
N-(2,4-dimethylphenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100979
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanamide
CID 61148813
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
3-[(8-fluoro-2-methylquinolin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122060920

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid (CID 104643855) is 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid is Cc1ccc(NCC(C)(O)C(=O)O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is YOOSGOJDCWPKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7-3-4-9(8(12)5-7)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid?
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).