(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine

C12H16FN — CID 134375892

IUPAC(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine
SMILESC#CC(/C=C\C(=C)N(C)CCF)=C/C
InChIInChI=1S/C12H16FN/c1-5-12(6-2)8-7-11(3)14(4)10-9-13/h1,6-8H,3,9-10H2,2,4H3/b8-7-,12-6-
InChIKeyBSEPNFLUFTYKLM-NHCUHXEMSA-N
MW193.26 g/mol
LogP2.54
Rot. Bonds5

About (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine

(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine (PubChem CID 134375892) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine
PubChem CID134375892
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine
SMILESC#CC(/C=C\C(=C)N(C)CCF)=C/C
InChIInChI=1S/C12H16FN/c1-5-12(6-2)8-7-11(3)14(4)10-9-13/h1,6-8H,3,9-10H2,2,4H3/b8-7-,12-6-
InChIKeyBSEPNFLUFTYKLM-NHCUHXEMSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine (CID 134375892) is (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine is C#CC(/C=C\C(=C)N(C)CCF)=C/C.
What is the InChIKey of (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine?
The InChIKey is BSEPNFLUFTYKLM-NHCUHXEMSA-N. The full InChI is InChI=1S/C12H16FN/c1-5-12(6-2)8-7-11(3)14(4)10-9-13/h1,6-8H,3,9-10H2,2,4H3/b8-7-,12-6-.
What are the key properties of (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine?
(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine has a molecular weight of 193.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 134375892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).