methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate

C11H16FNO3 — CID 115908277

IUPACmethyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCCF)oc1C
InChIInChI=1S/C11H16FNO3/c1-8-10(11(14)15-2)6-9(16-8)7-13-5-3-4-12/h6,13H,3-5,7H2,1-2H3
InChIKeyDCRXKTBPNIZLQP-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.82
Rot. Bonds6

About methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 115908277) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate
PubChem CID115908277
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Namemethyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCCF)oc1C
InChIInChI=1S/C11H16FNO3/c1-8-10(11(14)15-2)6-9(16-8)7-13-5-3-4-12/h6,13H,3-5,7H2,1-2H3
InChIKeyDCRXKTBPNIZLQP-UHFFFAOYSA-N
XLogP1.82
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate (CID 115908277) is methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNCCCF)oc1C.
What is the InChIKey of methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is DCRXKTBPNIZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-8-10(11(14)15-2)6-9(16-8)7-13-5-3-4-12/h6,13H,3-5,7H2,1-2H3.
What are the key properties of methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 229.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-fluoropropylamino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 115908277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).