(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine

C8H8F3N — CID 134566736

IUPAC(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine
SMILESC#C/N=C(\C=C/CC)C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-3-5-6-7(12-4-2)8(9,10)11/h2,5-6H,3H2,1H3/b6-5-,12-7+
InChIKeyYWTPEHFAUHOQHZ-UNKATYBDSA-N
MW175.15 g/mol
LogP2.55
Rot. Bonds2

About (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine

(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine (PubChem CID 134566736) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine.

Molecular Properties

Compound Name(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine
PubChem CID134566736
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine
SMILESC#C/N=C(\C=C/CC)C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-3-5-6-7(12-4-2)8(9,10)11/h2,5-6H,3H2,1H3/b6-5-,12-7+
InChIKeyYWTPEHFAUHOQHZ-UNKATYBDSA-N
XLogP2.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine?
The IUPAC name of (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine (CID 134566736) is (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine.
What is the SMILES notation for (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine?
The canonical SMILES for (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine is C#C/N=C(\C=C/CC)C(F)(F)F.
What is the InChIKey of (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine?
The InChIKey is YWTPEHFAUHOQHZ-UNKATYBDSA-N. The full InChI is InChI=1S/C8H8F3N/c1-3-5-6-7(12-4-2)8(9,10)11/h2,5-6H,3H2,1H3/b6-5-,12-7+.
What are the key properties of (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine?
(Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine has a molecular weight of 175.15 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethynyl-1,1,1-trifluorohex-3-en-2-imine is sourced from PubChem (CID 134566736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).