2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid

C14H19FN2O4 — CID 107475171

IUPAC2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-4-10(15)5-12(6-11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19)
InChIKeyATTLJEBFZRDESA-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.28
Rot. Bonds6

About 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid

2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475171) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
PubChem CID107475171
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-4-10(15)5-12(6-11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19)
InChIKeyATTLJEBFZRDESA-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid (CID 107475171) is 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ATTLJEBFZRDESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-4-10(15)5-12(6-11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 298.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).