2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid

C11H12FNO3 — CID 175308987

IUPAC2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)C(C)(F)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7-5-3-4-6-8(7)13-9(14)11(2,12)10(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMFBYEEBYCNYYSE-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.75
Rot. Bonds3

About 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid

2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid (PubChem CID 175308987) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid
PubChem CID175308987
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)C(C)(F)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7-5-3-4-6-8(7)13-9(14)11(2,12)10(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMFBYEEBYCNYYSE-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-2-methyl-N-(2-methylphenyl)propanamide
CID 130165272
2,2-difluoro-N-(2-methylphenyl)-3-oxobutanamide
CID 102107595
2-chloro-3,3,3-trifluoro-N-(2-methylphenyl)-2-(trifluoromethyl)propanamide
CID 71672661
2-cyano-2-methyl-N-(2-methylphenyl)propanamide
CID 60778630
(2R)-2,3-dibromo-2-fluoro-N-(2-methylphenyl)propanamide
CID 131850393
2,2-difluoro-3-iodo-N-(2-methylphenyl)propanamide
CID 14154832
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967285
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822
2-hydroxy-2-methyl-N'-(2-methylphenyl)propanehydrazide
CID 785622
2-bromo-2-chloro-N-(2-methylphenyl)butanamide
CID 20511611
(2-methylphenyl)urea;phosphane
CID 175888509

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid (CID 175308987) is 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid is Cc1ccccc1NC(=O)C(C)(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid?
The InChIKey is MFBYEEBYCNYYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7-5-3-4-6-8(7)13-9(14)11(2,12)10(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid?
2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-(2-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 175308987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).