(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine

C22H33F2N3 — CID 143346416

IUPAC(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
SMILESC=C(/C(=C/CC)NCC(/C=C\C)=C/C(=C)C(C)(F)F)/C(=C\N=C\C)N(C)C
InChIInChI=1S/C22H33F2N3/c1-9-12-19(14-17(4)22(6,23)24)15-26-20(13-10-2)18(5)21(27(7)8)16-25-11-3/h9,11-14,16,26H,4-5,10,15H2,1-3,6-8H3/b12-9-,19-14+,20-13-,21-16+,25-11+
InChIKeyZTRHTNFTQJLOPK-WQCAFRGWSA-N
MW377.52 g/mol
LogP5.63
Rot. Bonds11

About (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine

(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine (PubChem CID 143346416) has the molecular formula C22H33F2N3 and a molecular weight of 377.52 g/mol. Its IUPAC name is (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
PubChem CID143346416
Molecular FormulaC22H33F2N3
Molecular Weight377.52 g/mol
Exact Mass377.26
IUPAC Name(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
SMILESC=C(/C(=C/CC)NCC(/C=C\C)=C/C(=C)C(C)(F)F)/C(=C\N=C\C)N(C)C
InChIInChI=1S/C22H33F2N3/c1-9-12-19(14-17(4)22(6,23)24)15-26-20(13-10-2)18(5)21(27(7)8)16-25-11-3/h9,11-14,16,26H,4-5,10,15H2,1-3,6-8H3/b12-9-,19-14+,20-13-,21-16+,25-11+
InChIKeyZTRHTNFTQJLOPK-WQCAFRGWSA-N
XLogP5.63
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine;N-[(Z)-but-1-enyl]ethanimine
CID 143343933
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
CID 156578570
(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine
CID 166907303
ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492987
(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine
CID 170073122
(1E,3E)-1-(ethylideneamino)-2-methyl-N-(2,2,2-trifluoroethyl)hexa-1,3-dien-3-amine
CID 173699246
(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
CID 176539760
(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine
CID 143342084
(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
CID 143343139
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine
CID 143343934
acetonitrile;but-1-ene;(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine;2-methylprop-1-ene
CID 143343138

Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine?
The IUPAC name of (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine (CID 143346416) is (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine.
What is the SMILES notation for (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine?
The canonical SMILES for (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine is C=C(/C(=C/CC)NCC(/C=C\C)=C/C(=C)C(C)(F)F)/C(=C\N=C\C)N(C)C.
What is the InChIKey of (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine?
The InChIKey is ZTRHTNFTQJLOPK-WQCAFRGWSA-N. The full InChI is InChI=1S/C22H33F2N3/c1-9-12-19(14-17(4)22(6,23)24)15-26-20(13-10-2)18(5)21(27(7)8)16-25-11-3/h9,11-14,16,26H,4-5,10,15H2,1-3,6-8H3/b12-9-,19-14+,20-13-,21-16+,25-11+.
What are the key properties of (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine?
(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine has a molecular weight of 377.52 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine is sourced from PubChem (CID 143346416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).