methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate

C11H14F3NO3 — CID 113472103

IUPACmethyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-7(5-11(12,13)14)15-6-8-3-4-18-9(8)10(16)17-2/h3-4,7,15H,5-6H2,1-2H3
InChIKeyPDOXIAABEYQGPP-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate

methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate (PubChem CID 113472103) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate
PubChem CID113472103
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-7(5-11(12,13)14)15-6-8-3-4-18-9(8)10(16)17-2/h3-4,7,15H,5-6H2,1-2H3
InChIKeyPDOXIAABEYQGPP-UHFFFAOYSA-N
XLogP2.50
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate (CID 113472103) is methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNC(C)CC(F)(F)F.
What is the InChIKey of methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate?
The InChIKey is PDOXIAABEYQGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-7(5-11(12,13)14)15-6-8-3-4-18-9(8)10(16)17-2/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate?
methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 113472103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).