N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine

C11H18F3NO — CID 106706236

IUPACN-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)COCC(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-3-10(2,6-15-9-4-5-9)7-16-8-11(12,13)14/h3,9,15H,1,4-8H2,2H3
InChIKeySVPNGUPYSLVBOK-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.51
Rot. Bonds7

About N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine

N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine (PubChem CID 106706236) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine
PubChem CID106706236
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC NameN-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)COCC(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-3-10(2,6-15-9-4-5-9)7-16-8-11(12,13)14/h3,9,15H,1,4-8H2,2H3
InChIKeySVPNGUPYSLVBOK-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine (CID 106706236) is N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)COCC(F)(F)F.
What is the InChIKey of N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine?
The InChIKey is SVPNGUPYSLVBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-3-10(2,6-15-9-4-5-9)7-16-8-11(12,13)14/h3,9,15H,1,4-8H2,2H3.
What are the key properties of N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine?
N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine has a molecular weight of 237.26 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine is sourced from PubChem (CID 106706236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).