1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene

C25H34F2 — CID 68646551

IUPAC1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H34F2/c1-3-5-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23-17-16-20(4-2)24(26)25(23)27/h16-19,21-22H,3-9,11-14H2,1-2H3
InChIKeySULOPRXGIYJJSL-UHFFFAOYSA-N
MW372.54 g/mol
LogP7.29
Rot. Bonds4

About 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene

1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene (PubChem CID 68646551) has the molecular formula C25H34F2 and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
PubChem CID68646551
Molecular FormulaC25H34F2
Molecular Weight372.54 g/mol
Exact Mass372.26
IUPAC Name1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H34F2/c1-3-5-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23-17-16-20(4-2)24(26)25(23)27/h16-19,21-22H,3-9,11-14H2,1-2H3
InChIKeySULOPRXGIYJJSL-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 57.29
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

2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
CID 118287037
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
CID 19765466

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene (CID 68646551) is 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene is CCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene?
The InChIKey is SULOPRXGIYJJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2/c1-3-5-18-6-11-21(12-7-18)22-13-8-19(9-14-22)10-15-23-17-16-20(4-2)24(26)25(23)27/h16-19,21-22H,3-9,11-14H2,1-2H3.
What are the key properties of 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene?
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene has a molecular weight of 372.54 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 68646551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).