3-chloro-2-fluorohexa-1,3,5-triene

C6H6ClF — CID 123589039

IUPAC3-chloro-2-fluorohexa-1,3,5-triene
SMILESC=CC=C(Cl)C(=C)F
InChIInChI=1S/C6H6ClF/c1-3-4-6(7)5(2)8/h3-4H,1-2H2
InChIKeyDVNNWHPOYLLFAE-UHFFFAOYSA-N
MW132.56 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-2-fluorohexa-1,3,5-triene

3-chloro-2-fluorohexa-1,3,5-triene (PubChem CID 123589039) has the molecular formula C6H6ClF and a molecular weight of 132.56 g/mol. Its IUPAC name is 3-chloro-2-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-2-fluorohexa-1,3,5-triene
PubChem CID123589039
Molecular FormulaC6H6ClF
Molecular Weight132.56 g/mol
Exact Mass132.01
IUPAC Name3-chloro-2-fluorohexa-1,3,5-triene
SMILESC=CC=C(Cl)C(=C)F
InChIInChI=1S/C6H6ClF/c1-3-4-6(7)5(2)8/h3-4H,1-2H2
InChIKeyDVNNWHPOYLLFAE-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.56
LogP ≤ 52.78
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

(3E)-3-chloro-2-fluoropenta-1,3-diene
CID 143057342
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
CID 138714273
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
CID 142981168
chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
CID 123482550
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
(1Z)-1-chloro-1-iodobuta-1,3-diene
CID 87933089
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(3E)-3-fluoro-2-methylidenehexa-3,5-dienal
CID 142607987
(2E)-2-[(Z)-1,2-difluoroethenyl]penta-2,4-dienoyl chloride
CID 142265402
(2Z)-2-(1-fluoroethenyl)-N-methylpenta-2,4-dien-1-amine
CID 143114210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluorohexa-1,3,5-triene?
The IUPAC name of 3-chloro-2-fluorohexa-1,3,5-triene (CID 123589039) is 3-chloro-2-fluorohexa-1,3,5-triene.
What is the SMILES notation for 3-chloro-2-fluorohexa-1,3,5-triene?
The canonical SMILES for 3-chloro-2-fluorohexa-1,3,5-triene is C=CC=C(Cl)C(=C)F.
What is the InChIKey of 3-chloro-2-fluorohexa-1,3,5-triene?
The InChIKey is DVNNWHPOYLLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF/c1-3-4-6(7)5(2)8/h3-4H,1-2H2.
What are the key properties of 3-chloro-2-fluorohexa-1,3,5-triene?
3-chloro-2-fluorohexa-1,3,5-triene has a molecular weight of 132.56 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluorohexa-1,3,5-triene is sourced from PubChem (CID 123589039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).