(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine

C13H20FN3 — CID 137410339

IUPAC(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine
SMILESC=N/C(C)=C(\C=C(/C)F)C(=C\N)/C(N)/C=C\C
InChIInChI=1S/C13H20FN3/c1-5-6-13(16)12(8-15)11(7-9(2)14)10(3)17-4/h5-8,13H,4,15-16H2,1-3H3/b6-5-,9-7+,11-10+,12-8+
InChIKeyMEFXKXGDTYRUJS-UPWZQBFJSA-N
MW237.32 g/mol
LogP2.58
Rot. Bonds5

About (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine

(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine (PubChem CID 137410339) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine.

Molecular Properties

Compound Name(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine
PubChem CID137410339
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine
SMILESC=N/C(C)=C(\C=C(/C)F)C(=C\N)/C(N)/C=C\C
InChIInChI=1S/C13H20FN3/c1-5-6-13(16)12(8-15)11(7-9(2)14)10(3)17-4/h5-8,13H,4,15-16H2,1-3H3/b6-5-,9-7+,11-10+,12-8+
InChIKeyMEFXKXGDTYRUJS-UPWZQBFJSA-N
XLogP2.58
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(3E,5Z)-3-ethenyl-10,10,10-trifluoro-5-methyldeca-3,5-diene-2,6-diamine
CID 124095521
(3E,6Z)-6-[(E)-1-fluoro-2-(methylideneamino)ethenyl]-5-propan-2-ylideneundeca-1,3,6,10-tetraen-3-amine
CID 134380590
(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine
CID 166485412
(1E,3Z,6E)-1-chloro-5-fluoro-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-1,3,7-triene-1,4-diamine
CID 169190000
(3Z,5E,7E)-4,5-bis(ethenyl)-9-fluoro-8-methyl-3-(methylideneamino)-2-[(Z)-prop-1-enyl]deca-3,5,7-trien-1-amine
CID 169623668
2-Methylidene-5-[2-methyl-1-(methylideneamino)butylidene]nona-3,6-diene-1,9-diamine
CID 91266844
2-Butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine
CID 91291281
(1Z,3E)-4-methyl-1-(methylideneamino)trideca-1,3-dien-5-amine
CID 139395249
ethane;(3E,6E)-4-ethenyl-6-methyl-7-(methylideneamino)hepta-1,3,6-trien-3-amine
CID 141768123
(2E,4Z)-6-methyl-5-[(Z)-2-(methylideneamino)ethenyl]hepta-2,4,6-trien-3-amine
CID 142446949
3-(methylideneamino)-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-amine
CID 144296879
(Z,2E,3Z)-2-ethylidene-3-[1-(methylideneamino)ethylidene]hex-4-en-1-amine
CID 144614866

Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine?
The IUPAC name of (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine (CID 137410339) is (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine.
What is the SMILES notation for (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine?
The canonical SMILES for (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine is C=N/C(C)=C(\C=C(/C)F)C(=C\N)/C(N)/C=C\C.
What is the InChIKey of (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine?
The InChIKey is MEFXKXGDTYRUJS-UPWZQBFJSA-N. The full InChI is InChI=1S/C13H20FN3/c1-5-6-13(16)12(8-15)11(7-9(2)14)10(3)17-4/h5-8,13H,4,15-16H2,1-3H3/b6-5-,9-7+,11-10+,12-8+.
What are the key properties of (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine?
(1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine has a molecular weight of 237.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-2-[(2E,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dien-3-yl]hexa-1,4-diene-1,3-diamine is sourced from PubChem (CID 137410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).