methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate

C13H18F3NO3 — CID 79090537

IUPACmethyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(CC(F)(F)F)C(C)C)o1
InChIInChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)9(3)10-5-6-11(20-10)12(18)19-4/h5-6,8-9H,7H2,1-4H3
InChIKeyWQYFXYBTMUCFCB-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.40
Rot. Bonds5

About methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate

methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate (PubChem CID 79090537) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate
PubChem CID79090537
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Namemethyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(CC(F)(F)F)C(C)C)o1
InChIInChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)9(3)10-5-6-11(20-10)12(18)19-4/h5-6,8-9H,7H2,1-4H3
InChIKeyWQYFXYBTMUCFCB-UHFFFAOYSA-N
XLogP3.40
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
CID 103102938
methyl 5-[1-[methyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]furan-2-carboxylate
CID 79084264
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]furan-2-carboxylate
CID 114169679
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103722513
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate (CID 79090537) is methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N(CC(F)(F)F)C(C)C)o1.
What is the InChIKey of methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate?
The InChIKey is WQYFXYBTMUCFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)9(3)10-5-6-11(20-10)12(18)19-4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate?
methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 79090537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).