5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

C10H7F4NO4 — CID 61170206

IUPAC5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7F4NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyFBBZXGVAVMCXIU-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.63
Rot. Bonds3

About 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (PubChem CID 61170206) has the molecular formula C10H7F4NO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
PubChem CID61170206
Molecular FormulaC10H7F4NO4
Molecular Weight281.16 g/mol
Exact Mass281.03
IUPAC Name5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7F4NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyFBBZXGVAVMCXIU-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
CID 39871456
5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046709
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid
CID 112746807
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-fluoro-2-[(5-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 115298431

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (CID 61170206) is 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is O=C(Nc1ccc(F)cc1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The InChIKey is FBBZXGVAVMCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17).
What are the key properties of 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid has a molecular weight of 281.16 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 61170206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).