5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid

C10H5F4NO2 — CID 170542076

IUPAC5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid
SMILES[C-]#[N+]Cc1cc(C(F)(F)F)c(F)cc1C(=O)O
InChIInChI=1S/C10H5F4NO2/c1-15-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)17/h2-3H,4H2,(H,16,17)
InChIKeyVDQQYYJQHFHFPB-UHFFFAOYSA-N
MW247.15 g/mol
LogP2.96
Rot. Bonds2

About 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid

5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 170542076) has the molecular formula C10H5F4NO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid
PubChem CID170542076
Molecular FormulaC10H5F4NO2
Molecular Weight247.15 g/mol
Exact Mass247.03
IUPAC Name5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid
SMILES[C-]#[N+]Cc1cc(C(F)(F)F)c(F)cc1C(=O)O
InChIInChI=1S/C10H5F4NO2/c1-15-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)17/h2-3H,4H2,(H,16,17)
InChIKeyVDQQYYJQHFHFPB-UHFFFAOYSA-N
XLogP2.96
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 150013238
2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 146676121
2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
CID 169008633
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
CID 154643769
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
CID 175631289
CID 175631289

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid (CID 170542076) is 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid is [C-]#[N+]Cc1cc(C(F)(F)F)c(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is VDQQYYJQHFHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO2/c1-15-4-5-2-7(10(12,13)14)8(11)3-6(5)9(16)17/h2-3H,4H2,(H,16,17).
What are the key properties of 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid?
5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 247.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170542076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).