ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate

C18H25F2NO3 — CID 142471259

IUPACethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate
SMILESCCOC(=O)C(CC)C1CCC(c2cccc(OC(F)F)n2)CC1
InChIInChI=1S/C18H25F2NO3/c1-3-14(17(22)23-4-2)12-8-10-13(11-9-12)15-6-5-7-16(21-15)24-18(19)20/h5-7,12-14,18H,3-4,8-11H2,1-2H3
InChIKeyVTQJMFZPNYTMMI-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.55
Rot. Bonds7

About ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate

ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate (PubChem CID 142471259) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate
PubChem CID142471259
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nameethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate
SMILESCCOC(=O)C(CC)C1CCC(c2cccc(OC(F)F)n2)CC1
InChIInChI=1S/C18H25F2NO3/c1-3-14(17(22)23-4-2)12-8-10-13(11-9-12)15-6-5-7-16(21-15)24-18(19)20/h5-7,12-14,18H,3-4,8-11H2,1-2H3
InChIKeyVTQJMFZPNYTMMI-UHFFFAOYSA-N
XLogP4.55
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate?
The IUPAC name of ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate (CID 142471259) is ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate.
What is the SMILES notation for ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate?
The canonical SMILES for ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate is CCOC(=O)C(CC)C1CCC(c2cccc(OC(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate?
The InChIKey is VTQJMFZPNYTMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-3-14(17(22)23-4-2)12-8-10-13(11-9-12)15-6-5-7-16(21-15)24-18(19)20/h5-7,12-14,18H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate?
ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate has a molecular weight of 341.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(difluoromethoxy)-2-pyridinyl]cyclohexyl]butanoate is sourced from PubChem (CID 142471259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).