(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C22H30F4O2 — CID 159881030

IUPAC(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC#CC1C(F)CC(OC(=O)C2C(F)CC(C3CCC(C)CC3)CC2F)CC1F
InChIInChI=1S/C22H30F4O2/c1-3-16-17(23)10-15(11-18(16)24)28-22(27)21-19(25)8-14(9-20(21)26)13-6-4-12(2)5-7-13/h1,12-21H,4-11H2,2H3
InChIKeyNTNIKJYKDJAKRG-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.15
Rot. Bonds3

About (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 159881030) has the molecular formula C22H30F4O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID159881030
Molecular FormulaC22H30F4O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESC#CC1C(F)CC(OC(=O)C2C(F)CC(C3CCC(C)CC3)CC2F)CC1F
InChIInChI=1S/C22H30F4O2/c1-3-16-17(23)10-15(11-18(16)24)28-22(27)21-19(25)8-14(9-20(21)26)13-6-4-12(2)5-7-13/h1,12-21H,4-11H2,2H3
InChIKeyNTNIKJYKDJAKRG-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 159881030) is (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is C#CC1C(F)CC(OC(=O)C2C(F)CC(C3CCC(C)CC3)CC2F)CC1F.
What is the InChIKey of (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is NTNIKJYKDJAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O2/c1-3-16-17(23)10-15(11-18(16)24)28-22(27)21-19(25)8-14(9-20(21)26)13-6-4-12(2)5-7-13/h1,12-21H,4-11H2,2H3.
What are the key properties of (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159881030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).