propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate

C13H17FN2O4 — CID 133325480

IUPACpropan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-8(2)20-13(17)9(3)7-15-12-5-4-10(16(18)19)6-11(12)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyHMODMIJIUGPQCR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.73
Rot. Bonds6

About propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate

propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate (PubChem CID 133325480) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
PubChem CID133325480
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namepropan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-8(2)20-13(17)9(3)7-15-12-5-4-10(16(18)19)6-11(12)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyHMODMIJIUGPQCR-UHFFFAOYSA-N
XLogP2.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
CID 95782859
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate?
The IUPAC name of propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate (CID 133325480) is propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate?
The canonical SMILES for propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate is CC(C)OC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate?
The InChIKey is HMODMIJIUGPQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8(2)20-13(17)9(3)7-15-12-5-4-10(16(18)19)6-11(12)14/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate?
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate has a molecular weight of 284.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate is sourced from PubChem (CID 133325480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).