[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate

C16H25F3O4 — CID 121403018

IUPAC[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
SMILESCCC(C)(COC(=O)C1CCCCC1)C(=O)OCCC(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-3-15(2,14(21)22-10-9-16(17,18)19)11-23-13(20)12-7-5-4-6-8-12/h12H,3-11H2,1-2H3
InChIKeyJXLKTNBDSFYNHD-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.02
Rot. Bonds7

About [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate

[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate (PubChem CID 121403018) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
PubChem CID121403018
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
SMILESCCC(C)(COC(=O)C1CCCCC1)C(=O)OCCC(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-3-15(2,14(21)22-10-9-16(17,18)19)11-23-13(20)12-7-5-4-6-8-12/h12H,3-11H2,1-2H3
InChIKeyJXLKTNBDSFYNHD-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Ethyl 2,2-difluorocyclohexane-1-carboxylate
CID 50998426
Ethyl 3-cyclohexyl-2,2-difluoropropanoate
CID 10900130
Ethyl Cyclohexyl-difluoroacetate
CID 14437988
Diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate
CID 11832272
Diethyl 2,2-difluoro-3,6,6-trimethylcyclohexane-1,1-dicarboxylate
CID 134918465
Diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
CID 134918830
Diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
CID 134918963
Ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate
CID 134919051
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate
CID 155935754
Methyl 2-(acetyloxymethyl)-7,7,7-trifluoro-2-methylheptanoate
CID 176430899

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate?
The IUPAC name of [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate (CID 121403018) is [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate?
The canonical SMILES for [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate is CCC(C)(COC(=O)C1CCCCC1)C(=O)OCCC(F)(F)F.
What is the InChIKey of [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate?
The InChIKey is JXLKTNBDSFYNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-3-15(2,14(21)22-10-9-16(17,18)19)11-23-13(20)12-7-5-4-6-8-12/h12H,3-11H2,1-2H3.
What are the key properties of [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate?
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate has a molecular weight of 338.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate is sourced from PubChem (CID 121403018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).