(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine

C13H19FN2O4 — CID 58377005

IUPAC(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine
SMILESCOC(OC)C(C)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H19FN2O4/c1-8(12(19-3)20-4)13(2,15)10-7-9(16(17)18)5-6-11(10)14/h5-8,12H,15H2,1-4H3/t8?,13-/m0/s1
InChIKeyCVCREBXMMPFEFE-RLROJCQXSA-N
MW286.30 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine

(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine (PubChem CID 58377005) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine
PubChem CID58377005
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine
SMILESCOC(OC)C(C)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H19FN2O4/c1-8(12(19-3)20-4)13(2,15)10-7-9(16(17)18)5-6-11(10)14/h5-8,12H,15H2,1-4H3/t8?,13-/m0/s1
InChIKeyCVCREBXMMPFEFE-RLROJCQXSA-N
XLogP2.16
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.16
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'}

Analyze (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine?
The IUPAC name of (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine (CID 58377005) is (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine?
The canonical SMILES for (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine is COC(OC)C(C)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine?
The InChIKey is CVCREBXMMPFEFE-RLROJCQXSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-8(12(19-3)20-4)13(2,15)10-7-9(16(17)18)5-6-11(10)14/h5-8,12H,15H2,1-4H3/t8?,13-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine?
(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine has a molecular weight of 286.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 58377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).