2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid

C16H14F3NO4 — CID 120822190

IUPAC2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C16H14F3NO4/c1-2-12-11(15(22)23)7-13(24-12)14(21)20-8-9-4-3-5-10(6-9)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyOKLUFODTBAWSMO-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.49
Rot. Bonds5

About 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid

2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid (PubChem CID 120822190) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
PubChem CID120822190
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C16H14F3NO4/c1-2-12-11(15(22)23)7-13(24-12)14(21)20-8-9-4-3-5-10(6-9)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyOKLUFODTBAWSMO-UHFFFAOYSA-N
XLogP3.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
5-[[3-(dimethylcarbamoylamino)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822057
5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821950
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
2-ethyl-5-[(3-methoxy-4-methylphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120821415
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
2-ethyl-5-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]furan-3-carboxylic acid
CID 120821740
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822408
5-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821790

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid (CID 120822190) is 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid is CCc1oc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is OKLUFODTBAWSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-2-12-11(15(22)23)7-13(24-12)14(21)20-8-9-4-3-5-10(6-9)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120822190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).