(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine

C16H23FN2 — CID 170213094

IUPAC(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine
SMILESC=C/C(F)=C\C=C\CCNC(=C)/C=C\C(=C)N(C)C
InChIInChI=1S/C16H23FN2/c1-6-16(17)10-8-7-9-13-18-14(2)11-12-15(3)19(4)5/h6-8,10-12,18H,1-3,9,13H2,4-5H3/b8-7+,12-11-,16-10+
InChIKeyJVMBWXLFLBNELH-PFYGOLHFSA-N
MW262.37 g/mol
LogP3.71
Rot. Bonds9

About (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine

(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine (PubChem CID 170213094) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine
PubChem CID170213094
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine
SMILESC=C/C(F)=C\C=C\CCNC(=C)/C=C\C(=C)N(C)C
InChIInChI=1S/C16H23FN2/c1-6-16(17)10-8-7-9-13-18-14(2)11-12-15(3)19(4)5/h6-8,10-12,18H,1-3,9,13H2,4-5H3/b8-7+,12-11-,16-10+
InChIKeyJVMBWXLFLBNELH-PFYGOLHFSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine (CID 170213094) is (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine is C=C/C(F)=C\C=C\CCNC(=C)/C=C\C(=C)N(C)C.
What is the InChIKey of (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine?
The InChIKey is JVMBWXLFLBNELH-PFYGOLHFSA-N. The full InChI is InChI=1S/C16H23FN2/c1-6-16(17)10-8-7-9-13-18-14(2)11-12-15(3)19(4)5/h6-8,10-12,18H,1-3,9,13H2,4-5H3/b8-7+,12-11-,16-10+.
What are the key properties of (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine?
(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine has a molecular weight of 262.37 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 170213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).