cyclohexylmethyl 2,2,2-trifluoroacetate

C9H13F3O2 — CID 543382

IUPACcyclohexylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyBASFQMGHOQLQQV-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.67
Rot. Bonds2

About cyclohexylmethyl 2,2,2-trifluoroacetate

cyclohexylmethyl 2,2,2-trifluoroacetate (PubChem CID 543382) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is cyclohexylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclohexylmethyl 2,2,2-trifluoroacetate
PubChem CID543382
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namecyclohexylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyBASFQMGHOQLQQV-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Cyclohexylmethyl acetate
CID 244762
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
Ethyl 2,2-difluorocyclohexane-1-carboxylate
CID 50998426
Pentadecafluorooctanoic acid, cyclohexylmethyl ester
CID 91692552
Cyclohexanemethanol, chlorodifluoroacetate
CID 91692578
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl cyclohexanecarboxylate
CID 557921
2,2,2-Trifluoroethyl cyclohexanecarboxylate
CID 12319929
2-Ethyl-1-hexyl trifluoroacetate
CID 71672701
2,2,3,3-Tetrafluoropropyl cyclohexanecarboxylate
CID 87423303
2,2,2-Trifluoroethoxymethylcyclohexane
CID 14970149
Cyclohexylmethyl carbonofluoridate
CID 135002615

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of cyclohexylmethyl 2,2,2-trifluoroacetate (CID 543382) is cyclohexylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for cyclohexylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for cyclohexylmethyl 2,2,2-trifluoroacetate is O=C(OCC1CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohexylmethyl 2,2,2-trifluoroacetate?
The InChIKey is BASFQMGHOQLQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of cyclohexylmethyl 2,2,2-trifluoroacetate?
cyclohexylmethyl 2,2,2-trifluoroacetate has a molecular weight of 210.19 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 543382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).