2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid

C13H16FNO3 — CID 28765412

IUPAC2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid
SMILESCC(C)CC(=O)N(CC(=O)O)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-9(2)7-12(16)15(8-13(17)18)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyREXAUPUSZCTWJB-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid

2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid (PubChem CID 28765412) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid
PubChem CID28765412
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid
SMILESCC(C)CC(=O)N(CC(=O)O)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-9(2)7-12(16)15(8-13(17)18)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyREXAUPUSZCTWJB-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-acetyl-2-fluoroanilino)acetic acid
CID 28765395
3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321349
4-amino-N-ethyl-N-(2-fluorophenyl)-3-methylbutanamide
CID 81087068
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357
ethyl-(2-fluorophenyl)carbamic acid
CID 57376109
N-(3-aminopropyl)-3-methyl-N-(2-methylphenyl)butanamide
CID 28766792
N-ethyl-N-(2-fluorophenyl)-4-hydroxypentanamide
CID 79192047
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
2-[(2-amino-2-oxoethyl)-[(2-fluorophenyl)-methylcarbamoyl]amino]acetic acid
CID 107438586
5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 62934429
5-[[ethyl-(2-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 82847956
3-amino-N-ethyl-N-(2-fluorophenyl)-2-phenylpropanamide
CID 62877338

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid?
The IUPAC name of 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid (CID 28765412) is 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid?
The canonical SMILES for 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid is CC(C)CC(=O)N(CC(=O)O)c1ccccc1F.
What is the InChIKey of 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid?
The InChIKey is REXAUPUSZCTWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(2)7-12(16)15(8-13(17)18)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid?
2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid has a molecular weight of 253.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid is sourced from PubChem (CID 28765412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).