N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine

C7H14FN3O4 — CID 134883210

IUPACN-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14FN3O4/c1-6(2)3-4-9-5-7(8,10(12)13)11(14)15/h6,9H,3-5H2,1-2H3
InChIKeyCNCVQQVOVQNSNE-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.80
Rot. Bonds7

About N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine

N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine (PubChem CID 134883210) has the molecular formula C7H14FN3O4 and a molecular weight of 223.20 g/mol. Its IUPAC name is N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine
PubChem CID134883210
Molecular FormulaC7H14FN3O4
Molecular Weight223.20 g/mol
Exact Mass223.10
IUPAC NameN-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14FN3O4/c1-6(2)3-4-9-5-7(8,10(12)13)11(14)15/h6,9H,3-5H2,1-2H3
InChIKeyCNCVQQVOVQNSNE-UHFFFAOYSA-N
XLogP0.80
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine (CID 134883210) is N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine is CC(C)CCNCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine?
The InChIKey is CNCVQQVOVQNSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3O4/c1-6(2)3-4-9-5-7(8,10(12)13)11(14)15/h6,9H,3-5H2,1-2H3.
What are the key properties of N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine?
N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2,2-dinitroethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 134883210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).