(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine

C12H17FN2 — CID 170393226

IUPAC(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine
SMILESC=C/C=C\C(\C(=C\NC)NC)=C(\F)C=C
InChIInChI=1S/C12H17FN2/c1-5-7-8-10(11(13)6-2)12(15-4)9-14-3/h5-9,14-15H,1-2H2,3-4H3/b8-7-,11-10-,12-9-
InChIKeyCOBWOYQGNOJUHU-WUXJQWPISA-N
MW208.28 g/mol
LogP2.42
Rot. Bonds6

About (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine

(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine (PubChem CID 170393226) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine.

Molecular Properties

Compound Name(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine
PubChem CID170393226
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine
SMILESC=C/C=C\C(\C(=C\NC)NC)=C(\F)C=C
InChIInChI=1S/C12H17FN2/c1-5-7-8-10(11(13)6-2)12(15-4)9-14-3/h5-9,14-15H,1-2H2,3-4H3/b8-7-,11-10-,12-9-
InChIKeyCOBWOYQGNOJUHU-WUXJQWPISA-N
XLogP2.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine?
The IUPAC name of (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine (CID 170393226) is (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine.
What is the SMILES notation for (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine?
The canonical SMILES for (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine is C=C/C=C\C(\C(=C\NC)NC)=C(\F)C=C.
What is the InChIKey of (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine?
The InChIKey is COBWOYQGNOJUHU-WUXJQWPISA-N. The full InChI is InChI=1S/C12H17FN2/c1-5-7-8-10(11(13)6-2)12(15-4)9-14-3/h5-9,14-15H,1-2H2,3-4H3/b8-7-,11-10-,12-9-.
What are the key properties of (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine?
(1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine has a molecular weight of 208.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,4Z)-3-(1-fluoroprop-2-enylidene)-1-N,2-N-dimethylhepta-1,4,6-triene-1,2-diamine is sourced from PubChem (CID 170393226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).