(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine

C27H52FN3 — CID 156561396

IUPAC(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine
SMILESC/C=C(\CCCC)CCC(C)NCC1CCC(C(C)NC(C)C(N)/C=C(/F)CC)CC1
InChIInChI=1S/C27H52FN3/c1-7-10-11-23(8-2)13-12-20(4)30-19-24-14-16-25(17-15-24)21(5)31-22(6)27(29)18-26(28)9-3/h8,18,20-22,24-25,27,30-31H,7,9-17,19,29H2,1-6H3/b23-8+,26-18+
InChIKeyINNZIINHMHISMF-WHNRQZCQSA-N
MW437.73 g/mol
LogP6.64
Rot. Bonds15

About (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine

(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine (PubChem CID 156561396) has the molecular formula C27H52FN3 and a molecular weight of 437.73 g/mol. Its IUPAC name is (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine.

Molecular Properties

Compound Name(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine
PubChem CID156561396
Molecular FormulaC27H52FN3
Molecular Weight437.73 g/mol
Exact Mass437.41
IUPAC Name(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine
SMILESC/C=C(\CCCC)CCC(C)NCC1CCC(C(C)NC(C)C(N)/C=C(/F)CC)CC1
InChIInChI=1S/C27H52FN3/c1-7-10-11-23(8-2)13-12-20(4)30-19-24-14-16-25(17-15-24)21(5)31-22(6)27(29)18-26(28)9-3/h8,18,20-22,24-25,27,30-31H,7,9-17,19,29H2,1-6H3/b23-8+,26-18+
InChIKeyINNZIINHMHISMF-WHNRQZCQSA-N
XLogP6.64
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine?
The IUPAC name of (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine (CID 156561396) is (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine.
What is the SMILES notation for (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine?
The canonical SMILES for (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine is C/C=C(\CCCC)CCC(C)NCC1CCC(C(C)NC(C)C(N)/C=C(/F)CC)CC1.
What is the InChIKey of (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine?
The InChIKey is INNZIINHMHISMF-WHNRQZCQSA-N. The full InChI is InChI=1S/C27H52FN3/c1-7-10-11-23(8-2)13-12-20(4)30-19-24-14-16-25(17-15-24)21(5)31-22(6)27(29)18-26(28)9-3/h8,18,20-22,24-25,27,30-31H,7,9-17,19,29H2,1-6H3/b23-8+,26-18+.
What are the key properties of (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine?
(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine has a molecular weight of 437.73 g/mol, XLogP of 6.64, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine is sourced from PubChem (CID 156561396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).