1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

C21H26F2 — CID 19005327

IUPAC1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCC1CCC(C2C=CC(c3ccc(F)c(F)c3)=CC2)CC1
InChIInChI=1S/C21H26F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8,10-17H,2-7,9H2,1H3
InChIKeyXNIJCAYYNFYNHC-UHFFFAOYSA-N
MW316.44 g/mol
LogP6.53
Rot. Bonds4

About 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 19005327) has the molecular formula C21H26F2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID19005327
Molecular FormulaC21H26F2
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCC1CCC(C2C=CC(c3ccc(F)c(F)c3)=CC2)CC1
InChIInChI=1S/C21H26F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8,10-17H,2-7,9H2,1H3
InChIKeyXNIJCAYYNFYNHC-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (CID 19005327) is 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is CCCC1CCC(C2C=CC(c3ccc(F)c(F)c3)=CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is XNIJCAYYNFYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8,10-17H,2-7,9H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 316.44 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 19005327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).