ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate

C10H16F2O2 — CID 134919051

IUPACethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCC1(F)F
InChIInChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)6-4-5-7-10(9,11)12/h3-7H2,1-2H3
InChIKeyBQURVLMUETYMRA-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate

ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate (PubChem CID 134919051) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate
PubChem CID134919051
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nameethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCC1(F)F
InChIInChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)6-4-5-7-10(9,11)12/h3-7H2,1-2H3
InChIKeyBQURVLMUETYMRA-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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Related Compounds

Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Methyl 1-methylcyclohexanecarboxylate
CID 524785
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
Methyl 4,4-difluorocyclohexane-1-carboxylate
CID 14365661
Ethyl 2,2-difluorocyclohexane-1-carboxylate
CID 50998426
Methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
CID 66582972
Methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 78968901
Dimethyl 1,4-bis(difluoromethyl)cyclohexane-1,4-dicarboxylate
CID 15656319
Ethyl 3,3-dimethylheptanoate
CID 12933614
Ethyl 2-(trifluoromethyl)decanoate
CID 50917253
Ethyl 2-(trifluoromethyl)octanoate
CID 50917254
2,2,2-Trifluoroethyl 2-methyloctanoate
CID 89945343

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate (CID 134919051) is ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCCCC1(F)F.
What is the InChIKey of ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate?
The InChIKey is BQURVLMUETYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-3-14-8(13)9(2)6-4-5-7-10(9,11)12/h3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate?
ethyl 2,2-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 2,2-difluoro-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 134919051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).