ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate

C10H16F2O2 — CID 59569173

IUPACethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(F)F)CC1
InChIInChI=1S/C10H16F2O2/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h7-9H,2-6H2,1H3
InChIKeyPXJOSTJDLSKXOW-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.62
Rot. Bonds3

About ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate

ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate (PubChem CID 59569173) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
PubChem CID59569173
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nameethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(F)F)CC1
InChIInChI=1S/C10H16F2O2/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h7-9H,2-6H2,1H3
InChIKeyPXJOSTJDLSKXOW-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
CID 170397920
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate (CID 59569173) is ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(F)F)CC1.
What is the InChIKey of ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is PXJOSTJDLSKXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate?
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 206.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).