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

C14H13F2NO3 — CID 103244439

IUPAC5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C14H13F2NO3/c1-8-11(14(18)19)5-10(20-8)7-17-6-9-2-3-12(15)13(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19)
InChIKeyDPTCMMGGPYNOJM-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.85
Rot. Bonds5

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

5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103244439) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103244439
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C14H13F2NO3/c1-8-11(14(18)19)5-10(20-8)7-17-6-9-2-3-12(15)13(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19)
InChIKeyDPTCMMGGPYNOJM-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-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 166260142
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103244448
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 103244439) is 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCc2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is DPTCMMGGPYNOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-8-11(14(18)19)5-10(20-8)7-17-6-9-2-3-12(15)13(16)4-9/h2-5,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-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 5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103244439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).