(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene

C9H12BrF — CID 121388627

IUPAC(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(CBr)=C(F)\C=C/C
InChIInChI=1S/C9H12BrF/c1-4-5-9(11)8(6-10)7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,9-8+
InChIKeyMUPGHEXYEBKALH-FTGFODROSA-N
MW219.10 g/mol
LogP3.76
Rot. Bonds3

About (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene

(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene (PubChem CID 121388627) has the molecular formula C9H12BrF and a molecular weight of 219.10 g/mol. Its IUPAC name is (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene
PubChem CID121388627
Molecular FormulaC9H12BrF
Molecular Weight219.10 g/mol
Exact Mass218.01
IUPAC Name(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(CBr)=C(F)\C=C/C
InChIInChI=1S/C9H12BrF/c1-4-5-9(11)8(6-10)7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,9-8+
InChIKeyMUPGHEXYEBKALH-FTGFODROSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-3-methylhexa-1,3-diene
CID 54046903
7-Bromo-2,4-dimethylhepta-2,4-diene
CID 79591243
(3z,5z)-1-Bromo-3,5-octadiene
CID 59164026
1-(Bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
CID 66670671
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657
(2E,4E)-2-bromo-4-(trifluoromethyl)octa-2,4,6-triene
CID 88865593
(3E,5E)-6-bromo-4-(trifluoromethyl)hepta-1,3,5-triene
CID 88918352
2-(Bromomethyl)-1-fluorocyclohexa-1,3-diene
CID 89263303
(1E,3Z,5Z)-1-bromo-6-chloro-5-fluoro-4-methylhepta-1,3,5-triene
CID 89408039
(3E,5E)-3-bromo-4-ethyl-5-fluorohepta-1,3,5-triene
CID 89970315
3-Bromo-1-fluoro-2,5-dimethylcyclohepta-1,3,5-triene
CID 91330332
(3Z,5E)-5-(2-bromo-1,1-difluoroethyl)hepta-1,3,5-triene
CID 118248763

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene (CID 121388627) is (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene is C=C(C)/C(CBr)=C(F)\C=C/C.
What is the InChIKey of (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene?
The InChIKey is MUPGHEXYEBKALH-FTGFODROSA-N. The full InChI is InChI=1S/C9H12BrF/c1-4-5-9(11)8(6-10)7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,9-8+.
What are the key properties of (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene?
(3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene has a molecular weight of 219.10 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-(bromomethyl)-4-fluoro-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 121388627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).