(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene

C9H12ClF — CID 89215238

IUPAC(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C(Cl)=C(F)\C(C)=C/C
InChIInChI=1S/C9H12ClF/c1-5-7(4)9(11)8(10)6(2)3/h5H,2H2,1,3-4H3/b7-5-,9-8-
InChIKeyHLZLQGHNISNDEV-PJHABFGRSA-N
MW174.65 g/mol
LogP3.95
Rot. Bonds2

About (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene

(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene (PubChem CID 89215238) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene
PubChem CID89215238
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C(Cl)=C(F)\C(C)=C/C
InChIInChI=1S/C9H12ClF/c1-5-7(4)9(11)8(10)6(2)3/h5H,2H2,1,3-4H3/b7-5-,9-8-
InChIKeyHLZLQGHNISNDEV-PJHABFGRSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.95
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

1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
7-Fluoro-4-methylhepta-1,2,4-triene
CID 57085200
4-Chloro-5-fluoro-1-methylcyclohexa-1,3-diene
CID 66792374
1-Chloro-7-fluoro-4,5-dimethylcyclohepta-1,3,5-triene
CID 68267650
(1Z,3Z,5Z)-2-chloro-1-fluoro-4-methylhepta-1,3,5-triene
CID 87152714
(3Z,5E)-4-chloro-3-fluoro-6-methylocta-1,3,5-triene
CID 88067913
(2Z,4E)-5-(chloromethyl)-6-fluorohepta-2,4-diene
CID 88262685
(3Z)-3-chloro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 88583444
(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 88909259
(3E)-3-fluoro-2,6-dimethylhepta-1,3,5-triene
CID 88918870
(3Z,5E)-5-fluoro-2,3-dimethylhepta-1,3,5-triene
CID 88961713
(3E,5Z)-3-chloro-2-fluoro-5-methylhepta-1,3,5-triene
CID 88967136

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene (CID 89215238) is (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene is C=C(C)/C(Cl)=C(F)\C(C)=C/C.
What is the InChIKey of (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene?
The InChIKey is HLZLQGHNISNDEV-PJHABFGRSA-N. The full InChI is InChI=1S/C9H12ClF/c1-5-7(4)9(11)8(10)6(2)3/h5H,2H2,1,3-4H3/b7-5-,9-8-.
What are the key properties of (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene?
(3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene has a molecular weight of 174.65 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-chloro-4-fluoro-2,5-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 89215238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).