(3-methoxycyclohexyl) 2,3-difluorobenzoate

C14H16F2O3 — CID 62867405

IUPAC(3-methoxycyclohexyl) 2,3-difluorobenzoate
SMILESCOC1CCCC(OC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C14H16F2O3/c1-18-9-4-2-5-10(8-9)19-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyXIBFYMDSCCKYNZ-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.08
Rot. Bonds3

About (3-methoxycyclohexyl) 2,3-difluorobenzoate

(3-methoxycyclohexyl) 2,3-difluorobenzoate (PubChem CID 62867405) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2,3-difluorobenzoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2,3-difluorobenzoate
PubChem CID62867405
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name(3-methoxycyclohexyl) 2,3-difluorobenzoate
SMILESCOC1CCCC(OC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C14H16F2O3/c1-18-9-4-2-5-10(8-9)19-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyXIBFYMDSCCKYNZ-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2,3-difluorobenzoate?
The IUPAC name of (3-methoxycyclohexyl) 2,3-difluorobenzoate (CID 62867405) is (3-methoxycyclohexyl) 2,3-difluorobenzoate.
What is the SMILES notation for (3-methoxycyclohexyl) 2,3-difluorobenzoate?
The canonical SMILES for (3-methoxycyclohexyl) 2,3-difluorobenzoate is COC1CCCC(OC(=O)c2cccc(F)c2F)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2,3-difluorobenzoate?
The InChIKey is XIBFYMDSCCKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-18-9-4-2-5-10(8-9)19-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 2,3-difluorobenzoate?
(3-methoxycyclohexyl) 2,3-difluorobenzoate has a molecular weight of 270.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2,3-difluorobenzoate is sourced from PubChem (CID 62867405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).