5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid

C10H12F2N2O4 — CID 115408082

IUPAC5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)NCC(F)F)cc1C(=O)O
InChIInChI=1S/C10H12F2N2O4/c1-5-7(9(15)16)2-6(18-5)3-13-10(17)14-4-8(11)12/h2,8H,3-4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNKAHLOHQMHUEQR-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.35
Rot. Bonds5

About 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid

5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 115408082) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID115408082
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)NCC(F)F)cc1C(=O)O
InChIInChI=1S/C10H12F2N2O4/c1-5-7(9(15)16)2-6(18-5)3-13-10(17)14-4-8(11)12/h2,8H,3-4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNKAHLOHQMHUEQR-UHFFFAOYSA-N
XLogP1.35
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113464825
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
2-methyl-5-[(pyridin-2-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61189375
5-[(dicyclopropylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61480904
2-methyl-5-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 63826285
5-[(cyclohexylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61199346
2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
CID 61465569
5-[[(4-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024175
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 106216118

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 115408082) is 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)NCC(F)F)cc1C(=O)O.
What is the InChIKey of 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is NKAHLOHQMHUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c1-5-7(9(15)16)2-6(18-5)3-13-10(17)14-4-8(11)12/h2,8H,3-4H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 262.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 115408082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).