ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate

C10H16F2O2 — CID 86690086

IUPACethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)4-6-10(11,12)7-5-9/h3-7H2,1-2H3
InChIKeyNFXSRMQIPREKLO-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.77
Rot. Bonds2

About ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate

ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate (PubChem CID 86690086) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
PubChem CID86690086
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nameethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)4-6-10(11,12)7-5-9/h3-7H2,1-2H3
InChIKeyNFXSRMQIPREKLO-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate (CID 86690086) is ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(F)(F)CC1.
What is the InChIKey of ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The InChIKey is NFXSRMQIPREKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)4-6-10(11,12)7-5-9/h3-7H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate has a molecular weight of 206.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 86690086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).