methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate

C13H18F3NO4 — CID 103207844

IUPACmethyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate
SMILESCCCNC(COCC(F)(F)F)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H18F3NO4/c1-3-6-17-9(7-20-8-13(14,15)16)10-4-5-11(21-10)12(18)19-2/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyIFRPOOUINYFAQB-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.69
Rot. Bonds8

About methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate

methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate (PubChem CID 103207844) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate
PubChem CID103207844
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Namemethyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate
SMILESCCCNC(COCC(F)(F)F)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H18F3NO4/c1-3-6-17-9(7-20-8-13(14,15)16)10-4-5-11(21-10)12(18)19-2/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyIFRPOOUINYFAQB-UHFFFAOYSA-N
XLogP2.69
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
N-[1-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207354
methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate
CID 104519069
N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207376
methyl 5-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]furan-2-carboxylate
CID 107001357
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
CID 106945947
N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216525
methyl 5-[(5-methylfuran-3-yl)-(propylamino)methyl]furan-2-carboxylate
CID 114820388
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate (CID 103207844) is methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate is CCCNC(COCC(F)(F)F)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate?
The InChIKey is IFRPOOUINYFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-3-6-17-9(7-20-8-13(14,15)16)10-4-5-11(21-10)12(18)19-2/h4-5,9,17H,3,6-8H2,1-2H3.
What are the key properties of methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate?
methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).