3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid

C14H19FN2O4 — CID 115980892

IUPAC3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-13(2,12(18)19)14(3,4)16-8-9-5-10(15)7-11(6-9)17(20)21/h5-7,16H,8H2,1-4H3,(H,18,19)
InChIKeyHZHVHWMQLOQYFS-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.71
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 115980892) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID115980892
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-13(2,12(18)19)14(3,4)16-8-9-5-10(15)7-11(6-9)17(20)21/h5-7,16H,8H2,1-4H3,(H,18,19)
InChIKeyHZHVHWMQLOQYFS-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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'}

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Related Compounds

2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 115980892) is 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is HZHVHWMQLOQYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-13(2,12(18)19)14(3,4)16-8-9-5-10(15)7-11(6-9)17(20)21/h5-7,16H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 115980892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).