4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid

C12H10F3N3O3 — CID 106409510

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H10F3N3O3/c1-6-17-10(18-21-6)5-16-7-2-3-8(11(19)20)9(4-7)12(13,14)15/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyYIHHBXRXXAZYHD-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.71
Rot. Bonds4

About 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 106409510) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID106409510
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H10F3N3O3/c1-6-17-10(18-21-6)5-16-7-2-3-8(11(19)20)9(4-7)12(13,14)15/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyYIHHBXRXXAZYHD-UHFFFAOYSA-N
XLogP2.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106409489
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106400559
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 106400564

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid (CID 106409510) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid is Cc1nc(CNc2ccc(C(=O)O)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is YIHHBXRXXAZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-6-17-10(18-21-6)5-16-7-2-3-8(11(19)20)9(4-7)12(13,14)15/h2-4,16H,5H2,1H3,(H,19,20).
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106409510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).