ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate

C10H16F2O2 — CID 95170239

IUPACethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCC1(F)F
InChIInChI=1S/C10H16F2O2/c1-2-14-9(13)7-8-5-3-4-6-10(8,11)12/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyMETPEYIWWISPRR-QMMMGPOBSA-N
MW206.23 g/mol
LogP2.77
Rot. Bonds3

About ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate

ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate (PubChem CID 95170239) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
PubChem CID95170239
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nameethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCC1(F)F
InChIInChI=1S/C10H16F2O2/c1-2-14-9(13)7-8-5-3-4-6-10(8,11)12/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyMETPEYIWWISPRR-QMMMGPOBSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 2-(2,2-difluoro-3-piperidin-2-ylcyclopropyl)acetate;hydrochloride
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ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
2,2-difluorocyclohexan-1-amine;formic acid
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ethyl 2-[1-(diethylamino)-2-ethylcyclohexyl]acetate
CID 64541600
ethyl 2-(3,3-dimethylpiperidin-4-yl)acetate;hydrochloride
CID 132992939
ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
(2,2-difluorocyclohexyl)methanamine;hydrochloride
CID 105441933
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
CID 102298649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate (CID 95170239) is ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate is CCOC(=O)C[C@@H]1CCCCC1(F)F.
What is the InChIKey of ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate?
The InChIKey is METPEYIWWISPRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-2-14-9(13)7-8-5-3-4-6-10(8,11)12/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate?
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate has a molecular weight of 206.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate is sourced from PubChem (CID 95170239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).