ethyl 4,4-difluorocyclohexane-1-carboxylate

C9H14F2O2 — CID 2779138

IUPACethyl 4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3
InChIKeyHZZDWLBBNSDYQM-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.38
Rot. Bonds2

About ethyl 4,4-difluorocyclohexane-1-carboxylate

ethyl 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 2779138) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is ethyl 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluorocyclohexane-1-carboxylate
PubChem CID2779138
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Nameethyl 4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3
InChIKeyHZZDWLBBNSDYQM-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-difluorocyclohexane-1-carboxylate (CID 2779138) is ethyl 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of ethyl 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is HZZDWLBBNSDYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 4,4-difluorocyclohexane-1-carboxylate?
ethyl 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 2779138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).