2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid

C11H12ClF3N2O2 — CID 54941931

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClF3N2O2/c1-5(2)8(10(18)19)17-9-7(12)3-6(4-16-9)11(13,14)15/h3-5,8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHYQNNBPIGJJIBO-UHFFFAOYSA-N
MW296.68 g/mol
LogP3.27
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (PubChem CID 54941931) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
PubChem CID54941931
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClF3N2O2/c1-5(2)8(10(18)19)17-9-7(12)3-6(4-16-9)11(13,14)15/h3-5,8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHYQNNBPIGJJIBO-UHFFFAOYSA-N
XLogP3.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (CID 54941931) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is CC(C)C(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The InChIKey is HYQNNBPIGJJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-5(2)8(10(18)19)17-9-7(12)3-6(4-16-9)11(13,14)15/h3-5,8H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid has a molecular weight of 296.68 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).