3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine

C7H12F3N — CID 154671759

IUPAC3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine
SMILESC=C(NCC(F)(F)F)C(C)C
InChIInChI=1S/C7H12F3N/c1-5(2)6(3)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyYWPNOTKIHVJAQB-UHFFFAOYSA-N
MW167.17 g/mol
LogP2.31
Rot. Bonds3

About 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine

3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine (PubChem CID 154671759) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine
PubChem CID154671759
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC Name3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine
SMILESC=C(NCC(F)(F)F)C(C)C
InChIInChI=1S/C7H12F3N/c1-5(2)6(3)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyYWPNOTKIHVJAQB-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine?
The IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine (CID 154671759) is 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine is C=C(NCC(F)(F)F)C(C)C.
What is the InChIKey of 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine?
The InChIKey is YWPNOTKIHVJAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N/c1-5(2)6(3)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3.
What are the key properties of 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine?
3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine has a molecular weight of 167.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,2-trifluoroethyl)but-1-en-2-amine is sourced from PubChem (CID 154671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).