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

C17H10BrF4NO4 — CID 142797448

IUPAC3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(F)cc2c1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C17H10BrF4NO4/c18-12-6-9(2-4-14(12)27-17(20,21)22)23-7-11-10-5-8(19)1-3-13(10)26-15(11)16(24)25/h1-6,23H,7H2,(H,24,25)
InChIKeyMJYKVLLIJUYOSQ-UHFFFAOYSA-N
MW448.17 g/mol
LogP5.54
Rot. Bonds5

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

3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid (PubChem CID 142797448) has the molecular formula C17H10BrF4NO4 and a molecular weight of 448.17 g/mol. Its IUPAC name is 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
PubChem CID142797448
Molecular FormulaC17H10BrF4NO4
Molecular Weight448.17 g/mol
Exact Mass446.97
IUPAC Name3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(F)cc2c1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C17H10BrF4NO4/c18-12-6-9(2-4-14(12)27-17(20,21)22)23-7-11-10-5-8(19)1-3-13(10)26-15(11)16(24)25/h1-6,23H,7H2,(H,24,25)
InChIKeyMJYKVLLIJUYOSQ-UHFFFAOYSA-N
XLogP5.54
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.17
LogP ≤ 55.54
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

3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 142797447
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
CID 154225346
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid (CID 142797448) is 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccc(F)cc2c1CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
The InChIKey is MJYKVLLIJUYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4NO4/c18-12-6-9(2-4-14(12)27-17(20,21)22)23-7-11-10-5-8(19)1-3-13(10)26-15(11)16(24)25/h1-6,23H,7H2,(H,24,25).
What are the key properties of 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid?
3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid has a molecular weight of 448.17 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142797448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).