4-bromo-3-fluoro-7-methylocta-1,3,5-triene

C9H12BrF — CID 123787783

IUPAC4-bromo-3-fluoro-7-methylocta-1,3,5-triene
SMILESC=CC(F)=C(Br)C=CC(C)C
InChIInChI=1S/C9H12BrF/c1-4-9(11)8(10)6-5-7(2)3/h4-7H,1H2,2-3H3
InChIKeyIJVOHOCAWZHGFZ-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.96
Rot. Bonds3

About 4-bromo-3-fluoro-7-methylocta-1,3,5-triene

4-bromo-3-fluoro-7-methylocta-1,3,5-triene (PubChem CID 123787783) has the molecular formula C9H12BrF and a molecular weight of 219.10 g/mol. Its IUPAC name is 4-bromo-3-fluoro-7-methylocta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-3-fluoro-7-methylocta-1,3,5-triene
PubChem CID123787783
Molecular FormulaC9H12BrF
Molecular Weight219.10 g/mol
Exact Mass218.01
IUPAC Name4-bromo-3-fluoro-7-methylocta-1,3,5-triene
SMILESC=CC(F)=C(Br)C=CC(C)C
InChIInChI=1S/C9H12BrF/c1-4-9(11)8(10)6-5-7(2)3/h4-7H,1H2,2-3H3
InChIKeyIJVOHOCAWZHGFZ-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(Z)-N-ethenyl-5-methylhex-3-en-2-imine
CID 156743916
4-methyl-N-prop-2-enoylpent-2-enamide
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(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
CID 145074832
(3Z)-2-chloro-5-methylhexa-1,3-diene
CID 129234698
(Z)-2-methyl-5-methylideneoct-3-ene
CID 143255945
(4Z,7Z,8Z)-5-ethenyl-2,10-dimethyl-7-(2-methylpropylidene)undeca-2,4,8-triene
CID 142216572
N-methyl-N-(5-methyl-2-methylidenehex-3-enyl)formamide
CID 163940282
7-methyl-4-methylideneocta-2,5-diene
CID 123740192
3-ethenyl-4-fluorohexa-1,3,5-triene
CID 143823986
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
(3Z,5E)-3,7-dimethylocta-1,3,5-triene
CID 6436632
(3E,5E)-7-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 143576225

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-7-methylocta-1,3,5-triene?
The IUPAC name of 4-bromo-3-fluoro-7-methylocta-1,3,5-triene (CID 123787783) is 4-bromo-3-fluoro-7-methylocta-1,3,5-triene.
What is the SMILES notation for 4-bromo-3-fluoro-7-methylocta-1,3,5-triene?
The canonical SMILES for 4-bromo-3-fluoro-7-methylocta-1,3,5-triene is C=CC(F)=C(Br)C=CC(C)C.
What is the InChIKey of 4-bromo-3-fluoro-7-methylocta-1,3,5-triene?
The InChIKey is IJVOHOCAWZHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF/c1-4-9(11)8(10)6-5-7(2)3/h4-7H,1H2,2-3H3.
What are the key properties of 4-bromo-3-fluoro-7-methylocta-1,3,5-triene?
4-bromo-3-fluoro-7-methylocta-1,3,5-triene has a molecular weight of 219.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-7-methylocta-1,3,5-triene is sourced from PubChem (CID 123787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).