(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine

C20H23BrF3N — CID 129043804

IUPAC(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine
SMILESC=C/C=C(\C=C/C)C(=C\C)/C(=N/C(=C/C)/C(C)=C\C(=C)Br)C(F)(F)F
InChIInChI=1S/C20H23BrF3N/c1-7-11-16(12-8-2)17(9-3)19(20(22,23)24)25-18(10-4)14(5)13-15(6)21/h7-13H,1,6H2,2-5H3/b12-8-,14-13-,16-11+,17-9+,18-10+,25-19-
InChIKeyCHQHLKPBDCRXTM-OXYVFZDTSA-N
MW414.31 g/mol
LogP7.38
Rot. Bonds7

About (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine

(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine (PubChem CID 129043804) has the molecular formula C20H23BrF3N and a molecular weight of 414.31 g/mol. Its IUPAC name is (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine
PubChem CID129043804
Molecular FormulaC20H23BrF3N
Molecular Weight414.31 g/mol
Exact Mass413.10
IUPAC Name(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine
SMILESC=C/C=C(\C=C/C)C(=C\C)/C(=N/C(=C/C)/C(C)=C\C(=C)Br)C(F)(F)F
InChIInChI=1S/C20H23BrF3N/c1-7-11-16(12-8-2)17(9-3)19(20(22,23)24)25-18(10-4)14(5)13-15(6)21/h7-13H,1,6H2,2-5H3/b12-8-,14-13-,16-11+,17-9+,18-10+,25-19-
InChIKeyCHQHLKPBDCRXTM-OXYVFZDTSA-N
XLogP7.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine with MolForge

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Related Compounds

(Z)-1,1,1-trifluoro-N,3-bis(prop-1-en-2-yl)hex-3-en-2-imine
CID 89010256
(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(1,1-difluoroethyl)-N-(2,4-dimethylpenta-1,3-dien-3-yl)hepta-3,5-dien-2-imine
CID 144037320
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345353
N-[(2E,4E,6E)-1,1,1-trifluoro-2,3,6-trimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153345678
N-[(2E,4E,6E)-6-methyl-3-(trifluoromethyl)deca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345807
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153346196

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine?
The IUPAC name of (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine (CID 129043804) is (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine.
What is the SMILES notation for (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine?
The canonical SMILES for (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine is C=C/C=C(\C=C/C)C(=C\C)/C(=N/C(=C/C)/C(C)=C\C(=C)Br)C(F)(F)F.
What is the InChIKey of (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine?
The InChIKey is CHQHLKPBDCRXTM-OXYVFZDTSA-N. The full InChI is InChI=1S/C20H23BrF3N/c1-7-11-16(12-8-2)17(9-3)19(20(22,23)24)25-18(10-4)14(5)13-15(6)21/h7-13H,1,6H2,2-5H3/b12-8-,14-13-,16-11+,17-9+,18-10+,25-19-.
What are the key properties of (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine?
(3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine has a molecular weight of 414.31 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-N-[(2E,4Z)-6-bromo-4-methylhepta-2,4,6-trien-3-yl]-3-ethylidene-1,1,1-trifluoro-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine is sourced from PubChem (CID 129043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).