1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine

C6H5F8N — CID 145199410

IUPAC1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine
SMILESC=CC(F)(C(F)NC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F8N/c1-2-4(8,5(9,10)11)3(7)15-6(12,13)14/h2-3,15H,1H2
InChIKeyUXFZRXPHMOCFQE-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.85
Rot. Bonds3

About 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine

1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine (PubChem CID 145199410) has the molecular formula C6H5F8N and a molecular weight of 243.10 g/mol. Its IUPAC name is 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine.

Molecular Properties

Compound Name1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine
PubChem CID145199410
Molecular FormulaC6H5F8N
Molecular Weight243.10 g/mol
Exact Mass243.03
IUPAC Name1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine
SMILESC=CC(F)(C(F)NC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F8N/c1-2-4(8,5(9,10)11)3(7)15-6(12,13)14/h2-3,15H,1H2
InChIKeyUXFZRXPHMOCFQE-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine?
The IUPAC name of 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine (CID 145199410) is 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine.
What is the SMILES notation for 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine?
The canonical SMILES for 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine is C=CC(F)(C(F)NC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine?
The InChIKey is UXFZRXPHMOCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F8N/c1-2-4(8,5(9,10)11)3(7)15-6(12,13)14/h2-3,15H,1H2.
What are the key properties of 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine?
1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine has a molecular weight of 243.10 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-N,2-bis(trifluoromethyl)but-3-en-1-amine is sourced from PubChem (CID 145199410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).