5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid

C12H13F4NO2 — CID 55010527

IUPAC5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCC(C)N(CC(F)(F)F)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13F4NO2/c1-7(2)17(6-12(14,15)16)10-4-3-8(13)5-9(10)11(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyUPOOYYWZLDVIJE-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.30
Rot. Bonds4

About 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid

5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 55010527) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID55010527
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCC(C)N(CC(F)(F)F)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13F4NO2/c1-7(2)17(6-12(14,15)16)10-4-3-8(13)5-9(10)11(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyUPOOYYWZLDVIJE-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
CID 54989181
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
2-(2-aminopropyl)-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 63795748
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
CID 80516815
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
CID 62514314
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid
CID 71115905
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 55010527) is 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid is CC(C)N(CC(F)(F)F)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is UPOOYYWZLDVIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-7(2)17(6-12(14,15)16)10-4-3-8(13)5-9(10)11(18)19/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 279.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 55010527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).