3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid

C11H13FN2O4 — CID 64700785

IUPAC3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])F
InChIInChI=1S/C11H13FN2O4/c1-11(2,6-10(15)16)13-9-4-3-7(14(17)18)5-8(9)12/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyGFTCJLKQGRTPDA-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid

3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid (PubChem CID 64700785) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid
PubChem CID64700785
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])F
InChIInChI=1S/C11H13FN2O4/c1-11(2,6-10(15)16)13-9-4-3-7(14(17)18)5-8(9)12/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyGFTCJLKQGRTPDA-UHFFFAOYSA-N
XLogP2.50
TPSA95.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity329

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Nitrophenyl)amino]-4-oxobutanoic acid
CID 2769980
N-(4-Nitrophenyl)-beta-alanine
CID 11333287
4-[(4-nitrophenyl)amino]butanoic Acid
CID 4962770
3-[(4-Fluoro-2-nitrophenyl)amino]propanoic acid
CID 17947121
N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 20561419
N-(5-Fluoro-2-nitrophenyl)-2-methylalanine
CID 22912907
N-(3-fluoro-4-nitro-phenyl)-2,2-dimethyl-propionamide
CID 59129487
3-(3-Fluoro-2-nitroanilino)propanoic acid
CID 60783222
6-[N-(4-Nitrophenyl)amino]caproic Acid
CID 15992782
N-(4-Nitrophenyl)-beta-alanine methyl ester
CID 15606023
2-Methyl-3-(3-nitroanilino)propanoic acid
CID 62676453
4-(4-Nitroanilino)hex-5-enoic acid
CID 139266992

Frequently Asked Questions

What is the IUPAC name of 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid (CID 64700785) is 3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])F.
What is the InChIKey of 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid?
The InChIKey is GFTCJLKQGRTPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,6-10(15)16)13-9-4-3-7(14(17)18)5-8(9)12/h3-5,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid?
3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-Fluoro-4-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 64700785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).