1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene

C21H20F2 — CID 18939974

IUPAC1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccccc2C2(F)C=CCC=C2F)cc1
InChIInChI=1S/C21H20F2/c1-2-7-16-11-13-17(14-12-16)18-8-3-4-9-19(18)21(23)15-6-5-10-20(21)22/h3-4,6,8-15H,2,5,7H2,1H3
InChIKeyNCHWFKYIIZXJBE-UHFFFAOYSA-N
MW310.39 g/mol
LogP6.28
Rot. Bonds4

About 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene

1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene (PubChem CID 18939974) has the molecular formula C21H20F2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene
PubChem CID18939974
Molecular FormulaC21H20F2
Molecular Weight310.39 g/mol
Exact Mass310.15
IUPAC Name1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccccc2C2(F)C=CCC=C2F)cc1
InChIInChI=1S/C21H20F2/c1-2-7-16-11-13-17(14-12-16)18-8-3-4-9-19(18)21(23)15-6-5-10-20(21)22/h3-4,6,8-15H,2,5,7H2,1H3
InChIKeyNCHWFKYIIZXJBE-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 56.28
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 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene?
The IUPAC name of 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene (CID 18939974) is 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene.
What is the SMILES notation for 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene?
The canonical SMILES for 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene is CCCc1ccc(-c2ccccc2C2(F)C=CCC=C2F)cc1.
What is the InChIKey of 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene?
The InChIKey is NCHWFKYIIZXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2/c1-2-7-16-11-13-17(14-12-16)18-8-3-4-9-19(18)21(23)15-6-5-10-20(21)22/h3-4,6,8-15H,2,5,7H2,1H3.
What are the key properties of 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene?
1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene has a molecular weight of 310.39 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-difluorocyclohexa-2,5-dien-1-yl)-2-(4-propylphenyl)benzene is sourced from PubChem (CID 18939974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).