ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

C8H16F3N — CID 178010469

IUPACethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESC/C=C/CNCC(F)(F)F.CC
InChIInChI=1S/C6H10F3N.C2H6/c1-2-3-4-10-5-6(7,8)9;1-2/h2-3,10H,4-5H2,1H3;1-2H3/b3-2+;
InChIKeyAUFKOSUBMVLVTG-SQQVDAMQSA-N
MW183.22 g/mol
LogP2.74
Rot. Bonds3

About ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine

ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (PubChem CID 178010469) has the molecular formula C8H16F3N and a molecular weight of 183.22 g/mol. Its IUPAC name is ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.

Molecular Properties

Compound Nameethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
PubChem CID178010469
Molecular FormulaC8H16F3N
Molecular Weight183.22 g/mol
Exact Mass183.12
IUPAC Nameethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
SMILESC/C=C/CNCC(F)(F)F.CC
InChIInChI=1S/C6H10F3N.C2H6/c1-2-3-4-10-5-6(7,8)9;1-2/h2-3,10H,4-5H2,1H3;1-2H3/b3-2+;
InChIKeyAUFKOSUBMVLVTG-SQQVDAMQSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The IUPAC name of ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine (CID 178010469) is ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine.
What is the SMILES notation for ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The canonical SMILES for ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is C/C=C/CNCC(F)(F)F.CC.
What is the InChIKey of ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
The InChIKey is AUFKOSUBMVLVTG-SQQVDAMQSA-N. The full InChI is InChI=1S/C6H10F3N.C2H6/c1-2-3-4-10-5-6(7,8)9;1-2/h2-3,10H,4-5H2,1H3;1-2H3/b3-2+;.
What are the key properties of ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine?
ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine has a molecular weight of 183.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine is sourced from PubChem (CID 178010469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).