2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid

C9H6F6N2O6S — CID 154856470

IUPAC2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccncc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4S.C2HF3O2/c8-7(9,10)17(15,16)12-5-3-11-2-1-4(5)6(13)14;3-2(4,5)1(6)7/h1-3,12H,(H,13,14);(H,6,7)
InChIKeyKBXHSJIKKCUKDZ-UHFFFAOYSA-N
MW384.21 g/mol
LogP1.67
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid

2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid (PubChem CID 154856470) has the molecular formula C9H6F6N2O6S and a molecular weight of 384.21 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid
PubChem CID154856470
Molecular FormulaC9H6F6N2O6S
Molecular Weight384.21 g/mol
Exact Mass383.99
IUPAC Name2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccncc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4S.C2HF3O2/c8-7(9,10)17(15,16)12-5-3-11-2-1-4(5)6(13)14;3-2(4,5)1(6)7/h1-3,12H,(H,13,14);(H,6,7)
InChIKeyKBXHSJIKKCUKDZ-UHFFFAOYSA-N
XLogP1.67
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
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CID 105062709
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
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CID 105062675
3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
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CID 63259740
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
N-[3-(4-chlorophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 11772569
3-(2,6-dibromoanilino)pyridine-4-carboxylic acid
CID 107600894
4-(2,2-difluoropropylamino)pyridine-3-carboxylic acid
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CID 150717053

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid (CID 154856470) is 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid is O=C(O)C(F)(F)F.O=C(O)c1ccncc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid?
The InChIKey is KBXHSJIKKCUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4S.C2HF3O2/c8-7(9,10)17(15,16)12-5-3-11-2-1-4(5)6(13)14;3-2(4,5)1(6)7/h1-3,12H,(H,13,14);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid?
2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid has a molecular weight of 384.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3-(trifluoromethylsulfonylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 154856470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).