2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine

C9H16F3NO — CID 114470965

IUPAC2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
SMILESC=C(C)CCOCCNCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h13H,1,3-7H2,2H3
InChIKeyRBMVTCRDMQFBSJ-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.12
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine (PubChem CID 114470965) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
PubChem CID114470965
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
SMILESC=C(C)CCOCCNCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h13H,1,3-7H2,2H3
InChIKeyRBMVTCRDMQFBSJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine 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 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine (CID 114470965) is 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine is C=C(C)CCOCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine?
The InChIKey is RBMVTCRDMQFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-8(2)3-5-14-6-4-13-7-9(10,11)12/h13H,1,3-7H2,2H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine 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 2,2,2-trifluoro-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine is sourced from PubChem (CID 114470965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).