(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine

C18H29FN2 — CID 166914922

IUPAC(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine
SMILESCCC1C=CC(F)=C(/C(=C/C(C)(C)CNC)N(C)C)C=C1
InChIInChI=1S/C18H29FN2/c1-7-14-8-10-15(16(19)11-9-14)17(21(5)6)12-18(2,3)13-20-4/h8-12,14,20H,7,13H2,1-6H3/b17-12-
InChIKeyKQQYNXORKUFJPQ-ATVHPVEESA-N
MW292.44 g/mol
LogP4.05
Rot. Bonds6

About (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine

(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine (PubChem CID 166914922) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine
PubChem CID166914922
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine
SMILESCCC1C=CC(F)=C(/C(=C/C(C)(C)CNC)N(C)C)C=C1
InChIInChI=1S/C18H29FN2/c1-7-14-8-10-15(16(19)11-9-14)17(21(5)6)12-18(2,3)13-20-4/h8-12,14,20H,7,13H2,1-6H3/b17-12-
InChIKeyKQQYNXORKUFJPQ-ATVHPVEESA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine?
The IUPAC name of (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine (CID 166914922) is (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine?
The canonical SMILES for (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine is CCC1C=CC(F)=C(/C(=C/C(C)(C)CNC)N(C)C)C=C1.
What is the InChIKey of (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine?
The InChIKey is KQQYNXORKUFJPQ-ATVHPVEESA-N. The full InChI is InChI=1S/C18H29FN2/c1-7-14-8-10-15(16(19)11-9-14)17(21(5)6)12-18(2,3)13-20-4/h8-12,14,20H,7,13H2,1-6H3/b17-12-.
What are the key properties of (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine?
(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine has a molecular weight of 292.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine is sourced from PubChem (CID 166914922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).