(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

C20H27F2NO2 — CID 19765540

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C20H27F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h11-16H,2-10H2,1H3
InChIKeyUDSFBLGREFMCTG-UHFFFAOYSA-N
MW351.44 g/mol
LogP5.29
Rot. Bonds4

About (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765540) has the molecular formula C20H27F2NO2 and a molecular weight of 351.44 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765540
Molecular FormulaC20H27F2NO2
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C20H27F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h11-16H,2-10H2,1H3
InChIKeyUDSFBLGREFMCTG-UHFFFAOYSA-N
XLogP5.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,6-difluoropyridine
CID 19765404
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
(2-fluoro-4-prop-2-enoxyphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866201
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
CID 19765466

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 19765540) is (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is CCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is UDSFBLGREFMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h11-16H,2-10H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).