methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate

C12H16F3NO3 — CID 104862601

IUPACmethyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(C)CC(F)(F)F)oc1C
InChIInChI=1S/C12H16F3NO3/c1-7(5-12(13,14)15)16-6-9-4-10(8(2)19-9)11(17)18-3/h4,7,16H,5-6H2,1-3H3
InChIKeyUGGAHQDZZSCHMQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate (PubChem CID 104862601) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate
PubChem CID104862601
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(C)CC(F)(F)F)oc1C
InChIInChI=1S/C12H16F3NO3/c1-7(5-12(13,14)15)16-6-9-4-10(8(2)19-9)11(17)18-3/h4,7,16H,5-6H2,1-3H3
InChIKeyUGGAHQDZZSCHMQ-UHFFFAOYSA-N
XLogP2.81
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate (CID 104862601) is methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate is COC(=O)c1cc(CNC(C)CC(F)(F)F)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate?
The InChIKey is UGGAHQDZZSCHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-7(5-12(13,14)15)16-6-9-4-10(8(2)19-9)11(17)18-3/h4,7,16H,5-6H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104862601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).