2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid

C12H13FN2O4 — CID 64669460

IUPAC2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H13FN2O4/c1-12(11(16)17,7-2-3-7)14-10-5-4-8(15(18)19)6-9(10)13/h4-7,14H,2-3H2,1H3,(H,16,17)
InChIKeyUFNNOXFBLXFXBA-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.40
Rot. Bonds5

About 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid

2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid (PubChem CID 64669460) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
PubChem CID64669460
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)(C(=O)O)C1CC1
InChIInChI=1S/C12H13FN2O4/c1-12(11(16)17,7-2-3-7)14-10-5-4-8(15(18)19)6-9(10)13/h4-7,14H,2-3H2,1H3,(H,16,17)
InChIKeyUFNNOXFBLXFXBA-UHFFFAOYSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.40
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-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 96542885
2-cyclopropyl-2-(2-fluoro-4-sulfamoylanilino)propanoic acid
CID 64670271
2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
CID 66111434
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-(4-tert-butylcyclohexyl)-2-fluoro-5-nitroaniline
CID 43719057
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid (CID 64669460) is 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid is CC(Nc1ccc([N+](=O)[O-])cc1F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid?
The InChIKey is UFNNOXFBLXFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-12(11(16)17,7-2-3-7)14-10-5-4-8(15(18)19)6-9(10)13/h4-7,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid?
2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid has a molecular weight of 268.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid is sourced from PubChem (CID 64669460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).