1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene

C23H27F3 — CID 67650802

IUPAC1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene
SMILESCCCc1cc(F)c(C#CC2CCC(C3CC=C(F)CC3)CC2)c(F)c1
InChIInChI=1S/C23H27F3/c1-2-3-17-14-22(25)21(23(26)15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(24)12-10-19/h11,14-16,18-19H,2-5,7-10,12H2,1H3
InChIKeyIIHMAECQHDVAHA-UHFFFAOYSA-N
MW360.46 g/mol
LogP6.73
Rot. Bonds3

About 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene

1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene (PubChem CID 67650802) has the molecular formula C23H27F3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene
PubChem CID67650802
Molecular FormulaC23H27F3
Molecular Weight360.46 g/mol
Exact Mass360.21
IUPAC Name1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene
SMILESCCCc1cc(F)c(C#CC2CCC(C3CC=C(F)CC3)CC2)c(F)c1
InChIInChI=1S/C23H27F3/c1-2-3-17-14-22(25)21(23(26)15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(24)12-10-19/h11,14-16,18-19H,2-5,7-10,12H2,1H3
InChIKeyIIHMAECQHDVAHA-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 173348223
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
CID 139890205
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70209618
1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
CID 139890188
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 22876109
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
2,6-difluoro-4-propylaniline
CID 19781718
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene?
The IUPAC name of 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene (CID 67650802) is 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene.
What is the SMILES notation for 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene?
The canonical SMILES for 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene is CCCc1cc(F)c(C#CC2CCC(C3CC=C(F)CC3)CC2)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene?
The InChIKey is IIHMAECQHDVAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3/c1-2-3-17-14-22(25)21(23(26)15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(24)12-10-19/h11,14-16,18-19H,2-5,7-10,12H2,1H3.
What are the key properties of 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene?
1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene has a molecular weight of 360.46 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene is sourced from PubChem (CID 67650802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).