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

C9H14F2O2 — CID 66582972

IUPACmethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-8(7(12)13-2)3-5-9(10,11)6-4-8/h3-6H2,1-2H3
InChIKeyAKSHOCABCYYRSX-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.38
Rot. Bonds1

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

methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate (PubChem CID 66582972) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
PubChem CID66582972
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namemethyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-8(7(12)13-2)3-5-9(10,11)6-4-8/h3-6H2,1-2H3
InChIKeyAKSHOCABCYYRSX-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate (CID 66582972) is methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(F)(F)CC1.
What is the InChIKey of methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
The InChIKey is AKSHOCABCYYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-8(7(12)13-2)3-5-9(10,11)6-4-8/h3-6H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate?
methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 66582972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).