2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine

C12H17FN2O4 — CID 77445832

IUPAC2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine
SMILESCOC(CC(C)(N)c1cc([N+](=O)[O-])ccc1F)OC
InChIInChI=1S/C12H17FN2O4/c1-12(14,7-11(18-2)19-3)9-6-8(15(16)17)4-5-10(9)13/h4-6,11H,7,14H2,1-3H3
InChIKeyRBHUYWDEXSIMJB-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.92
Rot. Bonds6

About 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine

2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine (PubChem CID 77445832) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine.

Molecular Properties

Compound Name2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine
PubChem CID77445832
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine
SMILESCOC(CC(C)(N)c1cc([N+](=O)[O-])ccc1F)OC
InChIInChI=1S/C12H17FN2O4/c1-12(14,7-11(18-2)19-3)9-6-8(15(16)17)4-5-10(9)13/h4-6,11H,7,14H2,1-3H3
InChIKeyRBHUYWDEXSIMJB-UHFFFAOYSA-N
XLogP1.92
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine?
The IUPAC name of 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine (CID 77445832) is 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine.
What is the SMILES notation for 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine?
The canonical SMILES for 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine is COC(CC(C)(N)c1cc([N+](=O)[O-])ccc1F)OC.
What is the InChIKey of 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine?
The InChIKey is RBHUYWDEXSIMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-12(14,7-11(18-2)19-3)9-6-8(15(16)17)4-5-10(9)13/h4-6,11H,7,14H2,1-3H3.
What are the key properties of 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine?
2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine has a molecular weight of 272.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine is sourced from PubChem (CID 77445832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).