6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid

C17H10ClF4NO4 — CID 118452491

IUPAC6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)c(CNc3ccc(OC(F)(F)F)c(Cl)c3)cc2o1
InChIInChI=1S/C17H10ClF4NO4/c18-11-6-10(1-2-13(11)27-17(20,21)22)23-7-9-5-14-8(3-12(9)19)4-15(26-14)16(24)25/h1-6,23H,7H2,(H,24,25)
InChIKeyFBJDNNQAMGXQNR-UHFFFAOYSA-N
MW403.72 g/mol
LogP5.43
Rot. Bonds5

About 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid

6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid (PubChem CID 118452491) has the molecular formula C17H10ClF4NO4 and a molecular weight of 403.72 g/mol. Its IUPAC name is 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
PubChem CID118452491
Molecular FormulaC17H10ClF4NO4
Molecular Weight403.72 g/mol
Exact Mass403.02
IUPAC Name6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)c(CNc3ccc(OC(F)(F)F)c(Cl)c3)cc2o1
InChIInChI=1S/C17H10ClF4NO4/c18-11-6-10(1-2-13(11)27-17(20,21)22)23-7-9-5-14-8(3-12(9)19)4-15(26-14)16(24)25/h1-6,23H,7H2,(H,24,25)
InChIKeyFBJDNNQAMGXQNR-UHFFFAOYSA-N
XLogP5.43
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.72
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 118452489
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
CID 142726739
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
CID 171848904
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
CID 63317381
3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
CID 142797448
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid (CID 118452491) is 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(F)c(CNc3ccc(OC(F)(F)F)c(Cl)c3)cc2o1.
What is the InChIKey of 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The InChIKey is FBJDNNQAMGXQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4NO4/c18-11-6-10(1-2-13(11)27-17(20,21)22)23-7-9-5-14-8(3-12(9)19)4-15(26-14)16(24)25/h1-6,23H,7H2,(H,24,25).
What are the key properties of 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid has a molecular weight of 403.72 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118452491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).