1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene

C12H10ClF — CID 145265931

IUPAC1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene
SMILESC=C/C=C(\C(=C)Cl)c1ccccc1F
InChIInChI=1S/C12H10ClF/c1-3-6-10(9(2)13)11-7-4-5-8-12(11)14/h3-8H,1-2H2/b10-6+
InChIKeyPHEOFDYFHREBHP-UXBLZVDNSA-N
MW208.66 g/mol
LogP4.15
Rot. Bonds3

About 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene

1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene (PubChem CID 145265931) has the molecular formula C12H10ClF and a molecular weight of 208.66 g/mol. Its IUPAC name is 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene
PubChem CID145265931
Molecular FormulaC12H10ClF
Molecular Weight208.66 g/mol
Exact Mass208.05
IUPAC Name1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene
SMILESC=C/C=C(\C(=C)Cl)c1ccccc1F
InChIInChI=1S/C12H10ClF/c1-3-6-10(9(2)13)11-7-4-5-8-12(11)14/h3-8H,1-2H2/b10-6+
InChIKeyPHEOFDYFHREBHP-UXBLZVDNSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene?
The IUPAC name of 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene (CID 145265931) is 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene?
The canonical SMILES for 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene is C=C/C=C(\C(=C)Cl)c1ccccc1F.
What is the InChIKey of 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene?
The InChIKey is PHEOFDYFHREBHP-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10ClF/c1-3-6-10(9(2)13)11-7-4-5-8-12(11)14/h3-8H,1-2H2/b10-6+.
What are the key properties of 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene?
1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene has a molecular weight of 208.66 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene is sourced from PubChem (CID 145265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).