(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile

C19H25FN2 — CID 166078252

IUPAC(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
SMILESC=C/C(=C\C(F)=C/C)C(C#N)NC(=C)/C=C\C(=C)C(C)(C)C
InChIInChI=1S/C19H25FN2/c1-8-16(12-17(20)9-2)18(13-21)22-15(4)11-10-14(3)19(5,6)7/h8-12,18,22H,1,3-4H2,2,5-7H3/b11-10-,16-12+,17-9+
InChIKeyIWCJAAVKROVROH-ZVLDCXKWSA-N
MW300.42 g/mol
LogP5.13
Rot. Bonds7

About (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile

(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile (PubChem CID 166078252) has the molecular formula C19H25FN2 and a molecular weight of 300.42 g/mol. Its IUPAC name is (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
PubChem CID166078252
Molecular FormulaC19H25FN2
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
SMILESC=C/C(=C\C(F)=C/C)C(C#N)NC(=C)/C=C\C(=C)C(C)(C)C
InChIInChI=1S/C19H25FN2/c1-8-16(12-17(20)9-2)18(13-21)22-15(4)11-10-14(3)19(5,6)7/h8-12,18,22H,1,3-4H2,2,5-7H3/b11-10-,16-12+,17-9+
InChIKeyIWCJAAVKROVROH-ZVLDCXKWSA-N
XLogP5.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z,9Z)-5-(ethylamino)-12-fluoro-3-methyltrideca-4,7,9-trienenitrile
CID 132096150
(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile
CID 134187626
(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
CID 134187771
(2E,4E)-4-ethenyl-3-[[[(E)-1-fluoroprop-1-en-2-yl]amino]methyl]-2-methylhexa-2,4-dienenitrile
CID 144137386
4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
CID 89138171
(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile
CID 138528375
2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile
CID 143208795
(4Z)-N-[(2R)-3,3-dimethylbutan-2-yl]-6,7-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
CID 155001650
4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
CID 166879468
ethane;2-[[[(3E,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]amino]methyl]butanenitrile
CID 178028612
1,4-Bis(ethylamino)cyclohexa-2,4-diene-1-carbonitrile
CID 71431146
(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile
CID 143185592

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile?
The IUPAC name of (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile (CID 166078252) is (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile?
The canonical SMILES for (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile is C=C/C(=C\C(F)=C/C)C(C#N)NC(=C)/C=C\C(=C)C(C)(C)C.
What is the InChIKey of (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile?
The InChIKey is IWCJAAVKROVROH-ZVLDCXKWSA-N. The full InChI is InChI=1S/C19H25FN2/c1-8-16(12-17(20)9-2)18(13-21)22-15(4)11-10-14(3)19(5,6)7/h8-12,18,22H,1,3-4H2,2,5-7H3/b11-10-,16-12+,17-9+.
What are the key properties of (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile?
(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile has a molecular weight of 300.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile is sourced from PubChem (CID 166078252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).