(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine

C18H31FN2 — CID 167204291

IUPAC(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine
SMILESC=C(F)/C=C\C=C(/C)C(/C=C/N(CCC)CCC)CNC
InChIInChI=1S/C18H31FN2/c1-6-12-21(13-7-2)14-11-18(15-20-5)16(3)9-8-10-17(4)19/h8-11,14,18,20H,4,6-7,12-13,15H2,1-3,5H3/b10-8-,14-11+,16-9+
InChIKeyYCIDLPQJYUFFDC-LNWOKRDPSA-N
MW294.46 g/mol
LogP4.44
Rot. Bonds11

About (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine

(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine (PubChem CID 167204291) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine
PubChem CID167204291
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine
SMILESC=C(F)/C=C\C=C(/C)C(/C=C/N(CCC)CCC)CNC
InChIInChI=1S/C18H31FN2/c1-6-12-21(13-7-2)14-11-18(15-20-5)16(3)9-8-10-17(4)19/h8-11,14,18,20H,4,6-7,12-13,15H2,1-3,5H3/b10-8-,14-11+,16-9+
InChIKeyYCIDLPQJYUFFDC-LNWOKRDPSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine?
The IUPAC name of (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine (CID 167204291) is (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine.
What is the SMILES notation for (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine?
The canonical SMILES for (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine is C=C(F)/C=C\C=C(/C)C(/C=C/N(CCC)CCC)CNC.
What is the InChIKey of (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine?
The InChIKey is YCIDLPQJYUFFDC-LNWOKRDPSA-N. The full InChI is InChI=1S/C18H31FN2/c1-6-12-21(13-7-2)14-11-18(15-20-5)16(3)9-8-10-17(4)19/h8-11,14,18,20H,4,6-7,12-13,15H2,1-3,5H3/b10-8-,14-11+,16-9+.
What are the key properties of (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine?
(E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine has a molecular weight of 294.46 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]-N'-methyl-N,N-dipropylbut-1-ene-1,4-diamine is sourced from PubChem (CID 167204291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).