methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate

C10H13F3O4 — CID 91697670

IUPACmethyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O4/c1-16-8(14)6-2-4-7(5-3-6)17-9(15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGXLSAPLSZGHPOH-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate

methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate (PubChem CID 91697670) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate
PubChem CID91697670
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Namemethyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O4/c1-16-8(14)6-2-4-7(5-3-6)17-9(15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGXLSAPLSZGHPOH-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4OcHCaAtFcH
CID 21351024
4OcHCaAFcH
CID 21351041
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245
4-(Trifluoromethoxy)cyclohexane-1-carboxylic acid
CID 19961266
4-(Difluoromethoxy)cyclohexane-1-carboxylic acid
CID 44228129
Methyl 4-methoxycyclohexane-1-carboxylate
CID 53849879
Methyl 4-(propan-2-yloxy)cyclohexane-1-carboxylate
CID 91636192
Glutaric acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700753
Rac-methyl(1s,4s)-4-(pentyloxy)cyclohexane-1-carboxylate,cis
CID 114450461
Methyl cis-4-((2,2,3,3,4,4,4-heptafluorobutanoyl)oxy)cyclohexanecarboxylate
CID 91697668
Methyl cis-4-((2,2,3,3,3-pentafluoropropanoyl)oxy)cyclohexanecarboxylate
CID 91697669
Glutaric acid, 1,1,1-trifluoroprop-2-yl 4-methylcyclohexyl ester
CID 91709038

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate (CID 91697670) is methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate is COC(=O)C1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate?
The InChIKey is GXLSAPLSZGHPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-16-8(14)6-2-4-7(5-3-6)17-9(15)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate?
methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroacetyl)oxycyclohexane-1-carboxylate is sourced from PubChem (CID 91697670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).