3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine

C21H27F2N — CID 19765466

IUPAC3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
SMILESCCC1CCC(C2CCC(C#Cc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C21H27F2N/c1-2-15-3-8-17(9-4-15)18-10-5-16(6-11-18)7-12-19-13-14-20(22)24-21(19)23/h13-18H,2-6,8-11H2,1H3
InChIKeyXCOZIJZGWKSRIJ-UHFFFAOYSA-N
MW331.45 g/mol
LogP5.73
Rot. Bonds2

About 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine

3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine (PubChem CID 19765466) has the molecular formula C21H27F2N and a molecular weight of 331.45 g/mol. Its IUPAC name is 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
PubChem CID19765466
Molecular FormulaC21H27F2N
Molecular Weight331.45 g/mol
Exact Mass331.21
IUPAC Name3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
SMILESCCC1CCC(C2CCC(C#Cc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C21H27F2N/c1-2-15-3-8-17(9-4-15)18-10-5-16(6-11-18)7-12-19-13-14-20(22)24-21(19)23/h13-18H,2-6,8-11H2,1H3
InChIKeyXCOZIJZGWKSRIJ-UHFFFAOYSA-N
XLogP5.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 19765437
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,6-difluoropyridine
CID 19765404
3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 67924036
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765540
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
3-[4-[1-(4-ethylcyclohexyl)ethyl]phenyl]-2,6-difluoropyridine
CID 19765443

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine (CID 19765466) is 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine is CCC1CCC(C2CCC(C#Cc3ccc(F)nc3F)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine?
The InChIKey is XCOZIJZGWKSRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N/c1-2-15-3-8-17(9-4-15)18-10-5-16(6-11-18)7-12-19-13-14-20(22)24-21(19)23/h13-18H,2-6,8-11H2,1H3.
What are the key properties of 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine?
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine has a molecular weight of 331.45 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine is sourced from PubChem (CID 19765466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).