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

C10H8F3NO4 — CID 61169225

IUPAC2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)5-18-9(17)14-7-4-2-1-3-6(7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyMMDICXMOKAFDMC-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.50
Rot. Bonds3

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

2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (PubChem CID 61169225) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
PubChem CID61169225
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)5-18-9(17)14-7-4-2-1-3-6(7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyMMDICXMOKAFDMC-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
2,2,2-trifluoroethyl N-(2-methylsulfanylphenyl)carbamate
CID 65173338
3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 107049052
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
CID 39871456
2,2,2-trifluoroethyl N-(2-cyclopentylsulfanylphenyl)carbamate
CID 65173873
2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
CID 589696
2,2,2-trifluoroethyl N-(2-pyrazol-1-yl-3-pyridinyl)carbamate
CID 47002174
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (CID 61169225) is 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The InChIKey is MMDICXMOKAFDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c11-10(12,13)5-18-9(17)14-7-4-2-1-3-6(7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16).
What are the key properties of 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid has a molecular weight of 263.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 61169225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).