(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine

C17H23FN2 — CID 134380590

IUPAC(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
SMILESC=CCCC=C(C(/C=C(/N)C=C)=C(C)C)/C(F)=C\N=C
InChIInChI=1S/C17H23FN2/c1-6-8-9-10-15(17(18)12-20-5)16(13(3)4)11-14(19)7-2/h6-7,10-12H,1-2,5,8-9,19H2,3-4H3/b14-11+,15-10-,17-12+
InChIKeyPUDJUCRFZCMEKD-CTSVMARZSA-N
MW274.38 g/mol
LogP4.76
Rot. Bonds8

About (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine

(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine (PubChem CID 134380590) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine.

Molecular Properties

Compound Name(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
PubChem CID134380590
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
SMILESC=CCCC=C(C(/C=C(/N)C=C)=C(C)C)/C(F)=C\N=C
InChIInChI=1S/C17H23FN2/c1-6-8-9-10-15(17(18)12-20-5)16(13(3)4)11-14(19)7-2/h6-7,10-12H,1-2,5,8-9,19H2,3-4H3/b14-11+,15-10-,17-12+
InChIKeyPUDJUCRFZCMEKD-CTSVMARZSA-N
XLogP4.76
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
CID 145356068
(3E,5E)-5-fluorohepta-1,3,5-trien-3-amine
CID 142861932
(2E)-1-fluorohepta-2,6-dien-2-amine
CID 89217753
(1Z,4Z)-1-(methylideneamino)-3-propan-2-ylidenehexa-1,4-diene-2-thiol
CID 167066070
(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-amine
CID 138700894
10-methylundeca-1,5,9-triene
CID 71330376
6-methyldeca-1,5,8-triene
CID 150645087
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
CID 170568622
N-[(1Z,3E)-5-fluoro-4-iodo-2-methylpenta-1,3-dienyl]methanimine
CID 88579421
(3E)-3-methylocta-3,7-dien-2-ol
CID 20501690
(5Z,7E)-8-chloronona-1,5,7-triene
CID 142147168

Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine?
The IUPAC name of (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine (CID 134380590) is (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine.
What is the SMILES notation for (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine?
The canonical SMILES for (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine is C=CCCC=C(C(/C=C(/N)C=C)=C(C)C)/C(F)=C\N=C.
What is the InChIKey of (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine?
The InChIKey is PUDJUCRFZCMEKD-CTSVMARZSA-N. The full InChI is InChI=1S/C17H23FN2/c1-6-8-9-10-15(17(18)12-20-5)16(13(3)4)11-14(19)7-2/h6-7,10-12H,1-2,5,8-9,19H2,3-4H3/b14-11+,15-10-,17-12+.
What are the key properties of (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine?
(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine has a molecular weight of 274.38 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine is sourced from PubChem (CID 134380590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).