(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine

C17H29FN2 — CID 174256450

IUPAC(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
SMILESC/C=C\C(C)=C/CCN(F)C(/C=C\C)=C/CCCNC
InChIInChI=1S/C17H29FN2/c1-5-10-16(3)12-9-15-20(18)17(11-6-2)13-7-8-14-19-4/h5-6,10-13,19H,7-9,14-15H2,1-4H3/b10-5-,11-6-,16-12-,17-13+
InChIKeyIGSTXQLXXIOCLO-JTXVUMPCSA-N
MW280.43 g/mol
LogP4.55
Rot. Bonds10

About (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine

(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine (PubChem CID 174256450) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine.

Molecular Properties

Compound Name(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
PubChem CID174256450
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
SMILESC/C=C\C(C)=C/CCN(F)C(/C=C\C)=C/CCCNC
InChIInChI=1S/C17H29FN2/c1-5-10-16(3)12-9-15-20(18)17(11-6-2)13-7-8-14-19-4/h5-6,10-13,19H,7-9,14-15H2,1-4H3/b10-5-,11-6-,16-12-,17-13+
InChIKeyIGSTXQLXXIOCLO-JTXVUMPCSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,6Z)-3-ethylidene-4-methylidene-5-propan-2-ylidene-N-(2,2,2-trifluoroethyl)nona-1,6,8-trien-2-amine
CID 88278299
(4Z,6Z)-N-(2,2-dimethylpropyl)-9-fluoro-9-methyldeca-1,4,6-trien-2-amine
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(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
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(2E)-2-(2-fluoroethylidene)-4-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pent-3-en-1-amine
CID 134291684
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CID 134302585
N-[(Z)-5-fluorohex-3-enyl]-4-methylcyclopenta-1,3-dien-1-amine
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CID 134493447
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
(3Z,5E)-5-fluoro-2,7,9,10-tetrahydro-1H-1-benzazonine
CID 135193072
(2E,4Z)-N-[(3Z,5E)-5-fluoroocta-3,5,7-trienyl]-4-propan-2-ylhepta-2,4-dien-6-yn-3-amine
CID 135269196
(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
CID 135269232
(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine
CID 137447140

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine?
The IUPAC name of (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine (CID 174256450) is (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine.
What is the SMILES notation for (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine?
The canonical SMILES for (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine is C/C=C\C(C)=C/CCN(F)C(/C=C\C)=C/CCCNC.
What is the InChIKey of (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine?
The InChIKey is IGSTXQLXXIOCLO-JTXVUMPCSA-N. The full InChI is InChI=1S/C17H29FN2/c1-5-10-16(3)12-9-15-20(18)17(11-6-2)13-7-8-14-19-4/h5-6,10-13,19H,7-9,14-15H2,1-4H3/b10-5-,11-6-,16-12-,17-13+.
What are the key properties of (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine?
(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine has a molecular weight of 280.43 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine is sourced from PubChem (CID 174256450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).