4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene

C14H18ClF — CID 174312792

IUPAC4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene
SMILESC=C(C)[C@H](C)C/C=C/C1=C(F)CCC(Cl)=C1
InChIInChI=1S/C14H18ClF/c1-10(2)11(3)5-4-6-12-9-13(15)7-8-14(12)16/h4,6,9,11H,1,5,7-8H2,2-3H3/b6-4+/t11-/m1/s1
InChIKeySMRBGRQUCVKISH-DUMNWFOQSA-N
MW240.75 g/mol
LogP5.28
Rot. Bonds4

About 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene

4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene (PubChem CID 174312792) has the molecular formula C14H18ClF and a molecular weight of 240.75 g/mol. Its IUPAC name is 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene
PubChem CID174312792
Molecular FormulaC14H18ClF
Molecular Weight240.75 g/mol
Exact Mass240.11
IUPAC Name4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene
SMILESC=C(C)[C@H](C)C/C=C/C1=C(F)CCC(Cl)=C1
InChIInChI=1S/C14H18ClF/c1-10(2)11(3)5-4-6-12-9-13(15)7-8-14(12)16/h4,6,9,11H,1,5,7-8H2,2-3H3/b6-4+/t11-/m1/s1
InChIKeySMRBGRQUCVKISH-DUMNWFOQSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.75
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene (CID 174312792) is 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene is C=C(C)[C@H](C)C/C=C/C1=C(F)CCC(Cl)=C1.
What is the InChIKey of 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene?
The InChIKey is SMRBGRQUCVKISH-DUMNWFOQSA-N. The full InChI is InChI=1S/C14H18ClF/c1-10(2)11(3)5-4-6-12-9-13(15)7-8-14(12)16/h4,6,9,11H,1,5,7-8H2,2-3H3/b6-4+/t11-/m1/s1.
What are the key properties of 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene?
4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene has a molecular weight of 240.75 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1E,4R)-4,5-dimethylhexa-1,5-dienyl]-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 174312792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).