methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate

C9H14F2O2 — CID 142082202

IUPACmethyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C)C(F)C1F
InChIInChI=1S/C9H14F2O2/c1-5-3-4-6(9(12)13-2)8(11)7(5)10/h5-8H,3-4H2,1-2H3
InChIKeyBAUYGPQNUHVENU-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.88
Rot. Bonds1

About methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate

methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate (PubChem CID 142082202) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate
PubChem CID142082202
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namemethyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C)C(F)C1F
InChIInChI=1S/C9H14F2O2/c1-5-3-4-6(9(12)13-2)8(11)7(5)10/h5-8H,3-4H2,1-2H3
InChIKeyBAUYGPQNUHVENU-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate (CID 142082202) is methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate is COC(=O)C1CCC(C)C(F)C1F.
What is the InChIKey of methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate?
The InChIKey is BAUYGPQNUHVENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-5-3-4-6(9(12)13-2)8(11)7(5)10/h5-8H,3-4H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate?
methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 142082202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).