1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene

C22H22F2 — CID 118423732

IUPAC1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(-c2ccc(C3=CCC(C4CCC4)CC3)cc2)c1
InChIInChI=1S/C22H22F2/c23-21-12-20(13-22(24)14-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-2-1-3-15/h6,8-16H,1-5,7H2
InChIKeyPKMTVNMRDHCQHE-UHFFFAOYSA-N
MW324.41 g/mol
LogP6.62
Rot. Bonds3

About 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene

1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene (PubChem CID 118423732) has the molecular formula C22H22F2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene
PubChem CID118423732
Molecular FormulaC22H22F2
Molecular Weight324.41 g/mol
Exact Mass324.17
IUPAC Name1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(-c2ccc(C3=CCC(C4CCC4)CC3)cc2)c1
InChIInChI=1S/C22H22F2/c23-21-12-20(13-22(24)14-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-2-1-3-15/h6,8-16H,1-5,7H2
InChIKeyPKMTVNMRDHCQHE-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene (CID 118423732) is 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene is Fc1cc(F)cc(-c2ccc(C3=CCC(C4CCC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene?
The InChIKey is PKMTVNMRDHCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2/c23-21-12-20(13-22(24)14-21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-2-1-3-15/h6,8-16H,1-5,7H2.
What are the key properties of 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene?
1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene has a molecular weight of 324.41 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclobutylcyclohexen-1-yl)phenyl]-3,5-difluorobenzene is sourced from PubChem (CID 118423732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).