5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid

C12H15FN2O4 — CID 113440736

IUPAC5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-8(12(16)17)3-2-6-14-10-5-4-9(13)7-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyLPNXUGYVSNLADV-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.65
Rot. Bonds7

About 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid

5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid (PubChem CID 113440736) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
PubChem CID113440736
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
SMILESCC(CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-8(12(16)17)3-2-6-14-10-5-4-9(13)7-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyLPNXUGYVSNLADV-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 114449280
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
CID 122003243
N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 47059534

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid?
The IUPAC name of 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid (CID 113440736) is 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid?
The canonical SMILES for 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid is CC(CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid?
The InChIKey is LPNXUGYVSNLADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-8(12(16)17)3-2-6-14-10-5-4-9(13)7-11(10)15(18)19/h4-5,7-8,14H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid?
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid is sourced from PubChem (CID 113440736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).