4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol

C22H28F2O — CID 89203747

IUPAC4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
SMILESC=CCCC1CCC(C2CC=C(c3ccc(O)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H28F2O/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25)22(24)21(19)23/h2,11,13-17,25H,1,3-10,12H2
InChIKeyAFUIHGFBNSIOMN-UHFFFAOYSA-N
MW346.46 g/mol
LogP6.63
Rot. Bonds5

About 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol

4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol (PubChem CID 89203747) has the molecular formula C22H28F2O and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
PubChem CID89203747
Molecular FormulaC22H28F2O
Molecular Weight346.46 g/mol
Exact Mass346.21
IUPAC Name4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
SMILESC=CCCC1CCC(C2CC=C(c3ccc(O)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H28F2O/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25)22(24)21(19)23/h2,11,13-17,25H,1,3-10,12H2
InChIKeyAFUIHGFBNSIOMN-UHFFFAOYSA-N
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
CID 89203745
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
1-ethenyl-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 22465782
2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
CID 76631882
2-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3,4,5,6-tetrafluoro-7-methyl-9H-fluorene
CID 144909615
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
CID 59257319
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol?
The IUPAC name of 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol (CID 89203747) is 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol is C=CCCC1CCC(C2CC=C(c3ccc(O)c(F)c3F)CC2)CC1.
What is the InChIKey of 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol?
The InChIKey is AFUIHGFBNSIOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25)22(24)21(19)23/h2,11,13-17,25H,1,3-10,12H2.
What are the key properties of 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol?
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol has a molecular weight of 346.46 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 89203747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).