4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid

C14H13F2NO3 — CID 103244446

IUPAC4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-8-10(5-13(20-8)14(18)19)7-17-6-9-2-3-11(15)12(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19)
InChIKeyMZGJJPAQSXJWTC-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.85
Rot. Bonds5

About 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103244446) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103244446
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-8-10(5-13(20-8)14(18)19)7-17-6-9-2-3-11(15)12(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19)
InChIKeyMZGJJPAQSXJWTC-UHFFFAOYSA-N
XLogP2.85
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid (CID 103244446) is 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCc1ccc(F)c(F)c1.
What is the InChIKey of 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is MZGJJPAQSXJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-8-10(5-13(20-8)14(18)19)7-17-6-9-2-3-11(15)12(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).