3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene

C17H20ClF — CID 19789048

IUPAC3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene
SMILESFCCC1(CCCCl)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C17H20ClF/c18-13-4-9-17(12-14-19)10-7-16(8-11-17)15-5-2-1-3-6-15/h1-3,5-8,10-11,16H,4,9,12-14H2
InChIKeyNZKSNSZAXKFHQS-UHFFFAOYSA-N
MW278.80 g/mol
LogP5.26
Rot. Bonds6

About 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene

3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene (PubChem CID 19789048) has the molecular formula C17H20ClF and a molecular weight of 278.80 g/mol. Its IUPAC name is 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene
PubChem CID19789048
Molecular FormulaC17H20ClF
Molecular Weight278.80 g/mol
Exact Mass278.12
IUPAC Name3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene
SMILESFCCC1(CCCCl)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C17H20ClF/c18-13-4-9-17(12-14-19)10-7-16(8-11-17)15-5-2-1-3-6-15/h1-3,5-8,10-11,16H,4,9,12-14H2
InChIKeyNZKSNSZAXKFHQS-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene (CID 19789048) is 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene is FCCC1(CCCCl)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene?
The InChIKey is NZKSNSZAXKFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF/c18-13-4-9-17(12-14-19)10-7-16(8-11-17)15-5-2-1-3-6-15/h1-3,5-8,10-11,16H,4,9,12-14H2.
What are the key properties of 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene?
3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene has a molecular weight of 278.80 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-3-(2-fluoroethyl)-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 19789048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).