methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate

C13H20F3NO3 — CID 71972238

IUPACmethyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-20-12(19)9-5-3-2-4-6-10(9)17-11(18)7-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyHKIZCCLHFDJFGU-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate

methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate (PubChem CID 71972238) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate
PubChem CID71972238
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-20-12(19)9-5-3-2-4-6-10(9)17-11(18)7-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyHKIZCCLHFDJFGU-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate (CID 71972238) is methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate is COC(=O)C1CCCCCC1NC(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate?
The InChIKey is HKIZCCLHFDJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-20-12(19)9-5-3-2-4-6-10(9)17-11(18)7-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate?
methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobutanoylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 71972238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).