ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid

C16H15F4NO2 — CID 142108942

IUPACethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
SMILESCC.Cc1ccc(Nc2c(C(=O)O)cc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C14H9F4NO2.C2H6/c1-6-2-3-10(8(15)4-6)19-13-7(14(20)21)5-9(16)11(17)12(13)18;1-2/h2-5,19H,1H3,(H,20,21);1-2H3
InChIKeyXPUMRCSCXKXRTE-UHFFFAOYSA-N
MW329.29 g/mol
LogP5.02
Rot. Bonds3

About ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid

ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid (PubChem CID 142108942) has the molecular formula C16H15F4NO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid.

Molecular Properties

Compound Nameethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
PubChem CID142108942
Molecular FormulaC16H15F4NO2
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Nameethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
SMILESCC.Cc1ccc(Nc2c(C(=O)O)cc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C14H9F4NO2.C2H6/c1-6-2-3-10(8(15)4-6)19-13-7(14(20)21)5-9(16)11(17)12(13)18;1-2/h2-5,19H,1H3,(H,20,21);1-2H3
InChIKeyXPUMRCSCXKXRTE-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid
CID 123796691
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
3-ethyl-8-fluoro-7-(2-fluoro-4-methylanilino)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 21111540
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038

Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid?
The IUPAC name of ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid (CID 142108942) is ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid.
What is the SMILES notation for ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid?
The canonical SMILES for ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid is CC.Cc1ccc(Nc2c(C(=O)O)cc(F)c(F)c2F)c(F)c1.
What is the InChIKey of ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid?
The InChIKey is XPUMRCSCXKXRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2.C2H6/c1-6-2-3-10(8(15)4-6)19-13-7(14(20)21)5-9(16)11(17)12(13)18;1-2/h2-5,19H,1H3,(H,20,21);1-2H3.
What are the key properties of ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid?
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid has a molecular weight of 329.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid is sourced from PubChem (CID 142108942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).