1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene

C18H21F5O — CID 175686321

IUPAC1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
SMILESC=CCCC1CCC(c2ccc(OCC(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C18H21F5O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(17(20)16(14)19)24-11-18(21,22)23/h2,9-10,12-13H,1,3-8,11H2
InChIKeyZCLIGOBLDWIZTQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP6.15
Rot. Bonds6

About 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene

1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 175686321) has the molecular formula C18H21F5O and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID175686321
Molecular FormulaC18H21F5O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
SMILESC=CCCC1CCC(c2ccc(OCC(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C18H21F5O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(17(20)16(14)19)24-11-18(21,22)23/h2,9-10,12-13H,1,3-8,11H2
InChIKeyZCLIGOBLDWIZTQ-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 56.15
H-Bond Donors ≤ 50
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-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869837
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
CID 58479557
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene (CID 175686321) is 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene is C=CCCC1CCC(c2ccc(OCC(F)(F)F)c(F)c2F)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is ZCLIGOBLDWIZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(17(20)16(14)19)24-11-18(21,22)23/h2,9-10,12-13H,1,3-8,11H2.
What are the key properties of 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene?
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 348.36 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 175686321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).