methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate

C12H16F3NO3 — CID 103261934

IUPACmethyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCC(F)(F)F)o1
InChIInChI=1S/C12H16F3NO3/c1-8(16-7-3-6-12(13,14)15)9-4-5-10(19-9)11(17)18-2/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyVNCARTHNORYESK-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.06
Rot. Bonds6

About methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate (PubChem CID 103261934) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
PubChem CID103261934
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Namemethyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCC(F)(F)F)o1
InChIInChI=1S/C12H16F3NO3/c1-8(16-7-3-6-12(13,14)15)9-4-5-10(19-9)11(17)18-2/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyVNCARTHNORYESK-UHFFFAOYSA-N
XLogP3.06
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]furan-2-carboxylate
CID 114169679
4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
CID 81344002
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
CID 103245031
methyl 5-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]furan-2-carboxylate
CID 106294446

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate (CID 103261934) is methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCCCC(F)(F)F)o1.
What is the InChIKey of methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate?
The InChIKey is VNCARTHNORYESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-8(16-7-3-6-12(13,14)15)9-4-5-10(19-9)11(17)18-2/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103261934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).