(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine

C18H28FN — CID 146537412

IUPAC(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine
SMILESC#CC(C)/C=C\C=C(/C)C(=C)NC(C)CCCCCF
InChIInChI=1S/C18H28FN/c1-6-15(2)11-10-12-16(3)18(5)20-17(4)13-8-7-9-14-19/h1,10-12,15,17,20H,5,7-9,13-14H2,2-4H3/b11-10-,16-12+
InChIKeyNTFNKGRSCQSFFU-JNCCTMNUSA-N
MW277.43 g/mol
LogP4.78
Rot. Bonds10

About (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine

(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine (PubChem CID 146537412) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine.

Molecular Properties

Compound Name(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine
PubChem CID146537412
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine
SMILESC#CC(C)/C=C\C=C(/C)C(=C)NC(C)CCCCCF
InChIInChI=1S/C18H28FN/c1-6-15(2)11-10-12-16(3)18(5)20-17(4)13-8-7-9-14-19/h1,10-12,15,17,20H,5,7-9,13-14H2,2-4H3/b11-10-,16-12+
InChIKeyNTFNKGRSCQSFFU-JNCCTMNUSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine
CID 129209425
(2E,4Z)-N-[(3Z,5E)-5-fluoroocta-3,5,7-trienyl]-4-propan-2-ylhepta-2,4-dien-6-yn-3-amine
CID 135269196
(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
CID 139308109
(3Z,5E)-6-N-ethyl-6-N-[(2S,3E,7R)-3-ethylidene-7-methylnon-8-yn-2-yl]-7-fluoroocta-3,5,7-triene-1,6-diamine
CID 146204446
(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine
CID 146537527
(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
(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
(2Z,4E)-N-(1-cyclopropylpropyl)-5-ethynyl-3-fluoro-6-methylhepta-2,4,6-trien-2-amine
CID 145602584
(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine
CID 126489600
(4E,6Z,10Z,11Z)-10-ethylidene-N-(4-methylpentyl)tetradeca-4,6,11-trien-1-yn-5-amine
CID 126746360

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine?
The IUPAC name of (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine (CID 146537412) is (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine.
What is the SMILES notation for (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine?
The canonical SMILES for (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine is C#CC(C)/C=C\C=C(/C)C(=C)NC(C)CCCCCF.
What is the InChIKey of (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine?
The InChIKey is NTFNKGRSCQSFFU-JNCCTMNUSA-N. The full InChI is InChI=1S/C18H28FN/c1-6-15(2)11-10-12-16(3)18(5)20-17(4)13-8-7-9-14-19/h1,10-12,15,17,20H,5,7-9,13-14H2,2-4H3/b11-10-,16-12+.
What are the key properties of (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine?
(3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine has a molecular weight of 277.43 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-(7-fluoroheptan-2-yl)-3,7-dimethylnona-1,3,5-trien-8-yn-2-amine is sourced from PubChem (CID 146537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).