ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate

C9H14F2O3 — CID 124673562

IUPACethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)F)CCCCO1
InChIInChI=1S/C9H14F2O3/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h7H,2-6H2,1H3/t9-/m1/s1
InChIKeyYRAFUMMSPSOKEV-SECBINFHSA-N
MW208.20 g/mol
LogP1.75
Rot. Bonds3

About ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate

ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate (PubChem CID 124673562) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
PubChem CID124673562
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Nameethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)F)CCCCO1
InChIInChI=1S/C9H14F2O3/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h7H,2-6H2,1H3/t9-/m1/s1
InChIKeyYRAFUMMSPSOKEV-SECBINFHSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate (CID 124673562) is ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate is CCOC(=O)[C@]1(C(F)F)CCCCO1.
What is the InChIKey of ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate?
The InChIKey is YRAFUMMSPSOKEV-SECBINFHSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h7H,2-6H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate?
ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate has a molecular weight of 208.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate is sourced from PubChem (CID 124673562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).