1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine

C7H9F6N — CID 134531029

IUPAC1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine
SMILESC=C(C)C(F)(F)C(F)N(C)C(F)(F)F
InChIInChI=1S/C7H9F6N/c1-4(2)6(9,10)5(8)14(3)7(11,12)13/h5H,1H2,2-3H3
InChIKeyNPLVOIUIJLLXEO-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.94
Rot. Bonds3

About 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine

1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine (PubChem CID 134531029) has the molecular formula C7H9F6N and a molecular weight of 221.14 g/mol. Its IUPAC name is 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine.

Molecular Properties

Compound Name1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine
PubChem CID134531029
Molecular FormulaC7H9F6N
Molecular Weight221.14 g/mol
Exact Mass221.06
IUPAC Name1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine
SMILESC=C(C)C(F)(F)C(F)N(C)C(F)(F)F
InChIInChI=1S/C7H9F6N/c1-4(2)6(9,10)5(8)14(3)7(11,12)13/h5H,1H2,2-3H3
InChIKeyNPLVOIUIJLLXEO-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-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 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine?
The IUPAC name of 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine (CID 134531029) is 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine.
What is the SMILES notation for 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine?
The canonical SMILES for 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine is C=C(C)C(F)(F)C(F)N(C)C(F)(F)F.
What is the InChIKey of 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine?
The InChIKey is NPLVOIUIJLLXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6N/c1-4(2)6(9,10)5(8)14(3)7(11,12)13/h5H,1H2,2-3H3.
What are the key properties of 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine?
1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine has a molecular weight of 221.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoro-N,3-dimethyl-N-(trifluoromethyl)but-3-en-1-amine is sourced from PubChem (CID 134531029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).