2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane

C17H26F2 — CID 22967461

IUPAC2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane
SMILESC#CC1C(F)CC(C2CCC(CCC)CC2)CC1F
InChIInChI=1S/C17H26F2/c1-3-5-12-6-8-13(9-7-12)14-10-16(18)15(4-2)17(19)11-14/h2,12-17H,3,5-11H2,1H3
InChIKeyUFNXTQVQVLTLSY-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.93
Rot. Bonds3

About 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane

2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane (PubChem CID 22967461) has the molecular formula C17H26F2 and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane
PubChem CID22967461
Molecular FormulaC17H26F2
Molecular Weight268.39 g/mol
Exact Mass268.20
IUPAC Name2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane
SMILESC#CC1C(F)CC(C2CCC(CCC)CC2)CC1F
InChIInChI=1S/C17H26F2/c1-3-5-12-6-8-13(9-7-12)14-10-16(18)15(4-2)17(19)11-14/h2,12-17H,3,5-11H2,1H3
InChIKeyUFNXTQVQVLTLSY-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.93
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

(trans,trans)-4-Pentyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 57935354
(trans,trans)-4-Propyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 22182867
1-Fluoro-4-(4-fluoro-4-propylcyclohexyl)-1-propylcyclohexane
CID 10979033
1-Propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
1,1-Difluoro-3-(4-pentylcyclohexyl)cyclohexane
CID 17823720
1-(2-Fluoroethyl)-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18343972
1-(2-Fluoroethyl)-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane
CID 18344032
1-(2-Fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-Ethyl-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344114
1-(2-Fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18649830
1-(2,2-Difluoroethyl)-4-(4-ethylcyclohexyl)cyclohexane
CID 18659038
1-(2,2-Difluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18659044

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane (CID 22967461) is 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane is C#CC1C(F)CC(C2CCC(CCC)CC2)CC1F.
What is the InChIKey of 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane?
The InChIKey is UFNXTQVQVLTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2/c1-3-5-12-6-8-13(9-7-12)14-10-16(18)15(4-2)17(19)11-14/h2,12-17H,3,5-11H2,1H3.
What are the key properties of 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane?
2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane has a molecular weight of 268.39 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 22967461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).