4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid

C10H7F6NO2 — CID 62709766

IUPAC4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H7F6NO2/c11-9(12,13)4-17-5-1-2-6(8(18)19)7(3-5)10(14,15)16/h1-3,17H,4H2,(H,18,19)
InChIKeyLAHLXRFYNUWRQM-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.38
Rot. Bonds3

About 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid

4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62709766) has the molecular formula C10H7F6NO2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62709766
Molecular FormulaC10H7F6NO2
Molecular Weight287.16 g/mol
Exact Mass287.04
IUPAC Name4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H7F6NO2/c11-9(12,13)4-17-5-1-2-6(8(18)19)7(3-5)10(14,15)16/h1-3,17H,4H2,(H,18,19)
InChIKeyLAHLXRFYNUWRQM-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
2-[4-carbamoyl-3-(trifluoromethyl)anilino]acetic acid
CID 43320600
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711532
4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 62709632
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid (CID 62709766) is 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is LAHLXRFYNUWRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO2/c11-9(12,13)4-17-5-1-2-6(8(18)19)7(3-5)10(14,15)16/h1-3,17H,4H2,(H,18,19).
What are the key properties of 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 287.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62709766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).