3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid

C13H10ClF3N2O2 — CID 154021965

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ncc(C(F)(F)F)cc2Cl)C=CC=NC1
InChIInChI=1S/C13H10ClF3N2O2/c14-9-4-8(13(15,16)17)6-19-10(9)5-12(11(20)21)2-1-3-18-7-12/h1-4,6H,5,7H2,(H,20,21)
InChIKeyMZALCSAPOIFUJU-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.01
Rot. Bonds3

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 154021965) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid
PubChem CID154021965
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ncc(C(F)(F)F)cc2Cl)C=CC=NC1
InChIInChI=1S/C13H10ClF3N2O2/c14-9-4-8(13(15,16)17)6-19-10(9)5-12(11(20)21)2-1-3-18-7-12/h1-4,6H,5,7H2,(H,20,21)
InChIKeyMZALCSAPOIFUJU-UHFFFAOYSA-N
XLogP3.01
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162536618
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 71627819
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylacetamide
CID 1491758
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 53405659
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid (CID 154021965) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1(Cc2ncc(C(F)(F)F)cc2Cl)C=CC=NC1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is MZALCSAPOIFUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-9-4-8(13(15,16)17)6-19-10(9)5-12(11(20)21)2-1-3-18-7-12/h1-4,6H,5,7H2,(H,20,21).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 318.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 154021965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).