4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene

C20H20BrF3O — CID 143772770

IUPAC4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(Br)CC1)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C20H20BrF3O/c1-6-25-15(5)20(24)19(23)14(4)12(2)7-8-13(3)17-10-9-16(21)11-18(17)22/h7-8,11H,2-6,9-10H2,1H3/b8-7-,20-19-
InChIKeyJGOICPWUEAKGFU-BEKHICDCSA-N
MW413.28 g/mol
LogP7.21
Rot. Bonds8

About 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene

4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene (PubChem CID 143772770) has the molecular formula C20H20BrF3O and a molecular weight of 413.28 g/mol. Its IUPAC name is 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene
PubChem CID143772770
Molecular FormulaC20H20BrF3O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(Br)CC1)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C20H20BrF3O/c1-6-25-15(5)20(24)19(23)14(4)12(2)7-8-13(3)17-10-9-16(21)11-18(17)22/h7-8,11H,2-6,9-10H2,1H3/b8-7-,20-19-
InChIKeyJGOICPWUEAKGFU-BEKHICDCSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
CID 22913619
5-Bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 70544878
3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene
CID 89093933
1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
CID 89326163
2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene
CID 89391192
5-Bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 132196383
4-Bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 138465024
6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
CID 142869295
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene
CID 143772899
(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143773102
4-[(3Z,7Z,11Z)-13-ethoxy-11,12-difluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]-2-fluoro-1-methylcyclohexa-1,3-diene
CID 144028417
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclopentene
CID 144630979

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene (CID 143772770) is 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=C(F)C=C(Br)CC1)C(=C)/C(F)=C(/F)C(=C)OCC.
What is the InChIKey of 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene?
The InChIKey is JGOICPWUEAKGFU-BEKHICDCSA-N. The full InChI is InChI=1S/C20H20BrF3O/c1-6-25-15(5)20(24)19(23)14(4)12(2)7-8-13(3)17-10-9-16(21)11-18(17)22/h7-8,11H,2-6,9-10H2,1H3/b8-7-,20-19-.
What are the key properties of 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene?
4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene has a molecular weight of 413.28 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 143772770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).