5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid

C13H10F3NO4 — CID 63316722

IUPAC5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-10-4-2-1-3-9(10)17-7-8-5-6-11(20-8)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeyJWASYKMSRVSMMP-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.49
Rot. Bonds5

About 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid

5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid (PubChem CID 63316722) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
PubChem CID63316722
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-10-4-2-1-3-9(10)17-7-8-5-6-11(20-8)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeyJWASYKMSRVSMMP-UHFFFAOYSA-N
XLogP3.49
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(trifluoromethoxy)anilino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103233523
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964
N-(cyclopropylmethyl)-2-(trifluoromethoxy)aniline
CID 43560291
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
N-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 28513031
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644517
5-[[3-[4-(trifluoromethoxy)phenyl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119246153
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
CID 146136649
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
N-(cyclopropylmethyl)-2-[2-(trifluoromethoxy)anilino]acetamide
CID 28577768

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid (CID 63316722) is 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2ccccc2OC(F)(F)F)o1.
What is the InChIKey of 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is JWASYKMSRVSMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c14-13(15,16)21-10-4-2-1-3-9(10)17-7-8-5-6-11(20-8)12(18)19/h1-6,17H,7H2,(H,18,19).
What are the key properties of 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid?
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).