(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine

C18H26FN — CID 166896741

IUPAC(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine
SMILESC#CC(=C)NC(C)C(=C)C/C(CC)=C(\C)C(F)=C(C)C
InChIInChI=1S/C18H26FN/c1-9-14(6)20-16(8)13(5)11-17(10-2)15(7)18(19)12(3)4/h1,16,20H,5-6,10-11H2,2-4,7-8H3/b17-15+
InChIKeyIQNXZMXQIAZPNJ-BMRADRMJSA-N
MW275.41 g/mol
LogP5.05
Rot. Bonds7

About (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine

(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine (PubChem CID 166896741) has the molecular formula C18H26FN and a molecular weight of 275.41 g/mol. Its IUPAC name is (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine.

Molecular Properties

Compound Name(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine
PubChem CID166896741
Molecular FormulaC18H26FN
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine
SMILESC#CC(=C)NC(C)C(=C)C/C(CC)=C(\C)C(F)=C(C)C
InChIInChI=1S/C18H26FN/c1-9-14(6)20-16(8)13(5)11-17(10-2)15(7)18(19)12(3)4/h1,16,20H,5-6,10-11H2,2-4,7-8H3/b17-15+
InChIKeyIQNXZMXQIAZPNJ-BMRADRMJSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(2E,4Z)-N-[(3Z,5E)-5-fluoroocta-3,5,7-trienyl]-4-propan-2-ylhepta-2,4-dien-6-yn-3-amine
CID 135269196
N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine
CID 139541254
(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine
CID 146537412
1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
CID 166750191
(2Z,4E)-N-(3,4-dimethylhex-1-en-2-yl)-2-ethyl-4-fluorohepta-2,4-dien-6-yn-1-amine
CID 167063172
3-ethyl-2-[[[(5Z,7Z)-8-fluoro-6,7-dimethylocta-5,7-dien-3-yl]amino]methyl]-N-prop-1-en-2-ylcyclopenta-1,3-dien-1-amine
CID 169956088
(3E,5E)-3-ethenyl-2-N-[(Z,3Z)-3-(2-fluoropropylidene)hept-4-en-6-yn-2-yl]-7-methylidenenona-1,3,5-triene-2,6-diamine
CID 173761840
(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
CID 143346610
(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine
CID 126489600
N-(4-cyclohexa-1,3-dien-1-ylbut-1-en-2-yl)hept-6-yn-3-amine
CID 130293603
(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine
CID 138509735

Frequently Asked Questions

What is the IUPAC name of (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine?
The IUPAC name of (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine (CID 166896741) is (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine.
What is the SMILES notation for (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine?
The canonical SMILES for (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine is C#CC(=C)NC(C)C(=C)C/C(CC)=C(\C)C(F)=C(C)C.
What is the InChIKey of (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine?
The InChIKey is IQNXZMXQIAZPNJ-BMRADRMJSA-N. The full InChI is InChI=1S/C18H26FN/c1-9-14(6)20-16(8)13(5)11-17(10-2)15(7)18(19)12(3)4/h1,16,20H,5-6,10-11H2,2-4,7-8H3/b17-15+.
What are the key properties of (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine?
(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine has a molecular weight of 275.41 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine is sourced from PubChem (CID 166896741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).