N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine

C9H16F3NO — CID 103215667

IUPACN-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine
SMILESC=CC(COCC(F)(F)F)NCCC
InChIInChI=1S/C9H16F3NO/c1-3-5-13-8(4-2)6-14-7-9(10,11)12/h4,8,13H,2-3,5-7H2,1H3
InChIKeyKNRAHFRFOYSGQZ-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.12
Rot. Bonds7

About N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine

N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine (PubChem CID 103215667) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine.

Molecular Properties

Compound NameN-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine
PubChem CID103215667
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC NameN-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine
SMILESC=CC(COCC(F)(F)F)NCCC
InChIInChI=1S/C9H16F3NO/c1-3-5-13-8(4-2)6-14-7-9(10,11)12/h4,8,13H,2-3,5-7H2,1H3
InChIKeyKNRAHFRFOYSGQZ-UHFFFAOYSA-N
XLogP2.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-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 N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine?
The IUPAC name of N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine (CID 103215667) is N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine.
What is the SMILES notation for N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine?
The canonical SMILES for N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine is C=CC(COCC(F)(F)F)NCCC.
What is the InChIKey of N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine?
The InChIKey is KNRAHFRFOYSGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-3-5-13-8(4-2)6-14-7-9(10,11)12/h4,8,13H,2-3,5-7H2,1H3.
What are the key properties of N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine?
N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine has a molecular weight of 211.23 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine is sourced from PubChem (CID 103215667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).