N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine

C13H26FNO — CID 170015766

IUPACN-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine
SMILESC=CNC(OC(C)(F)C(C)C(C)C)C(C)C
InChIInChI=1S/C13H26FNO/c1-8-15-12(10(4)5)16-13(7,14)11(6)9(2)3/h8-12,15H,1H2,2-7H3
InChIKeyCIBMRFKUNHFHHV-UHFFFAOYSA-N
MW231.35 g/mol
LogP3.70
Rot. Bonds7

About N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine

N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine (PubChem CID 170015766) has the molecular formula C13H26FNO and a molecular weight of 231.35 g/mol. Its IUPAC name is N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine
PubChem CID170015766
Molecular FormulaC13H26FNO
Molecular Weight231.35 g/mol
Exact Mass231.20
IUPAC NameN-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine
SMILESC=CNC(OC(C)(F)C(C)C(C)C)C(C)C
InChIInChI=1S/C13H26FNO/c1-8-15-12(10(4)5)16-13(7,14)11(6)9(2)3/h8-12,15H,1H2,2-7H3
InChIKeyCIBMRFKUNHFHHV-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine?
The IUPAC name of N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine (CID 170015766) is N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine.
What is the SMILES notation for N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine?
The canonical SMILES for N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine is C=CNC(OC(C)(F)C(C)C(C)C)C(C)C.
What is the InChIKey of N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine?
The InChIKey is CIBMRFKUNHFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO/c1-8-15-12(10(4)5)16-13(7,14)11(6)9(2)3/h8-12,15H,1H2,2-7H3.
What are the key properties of N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine?
N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine has a molecular weight of 231.35 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-1-(2-fluoro-3,4-dimethylpentan-2-yl)oxy-2-methylpropan-1-amine is sourced from PubChem (CID 170015766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).