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

C11H12ClF3N2O2 — CID 64701177

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O2/c1-10(2,4-8(18)19)17-9-7(12)3-6(5-16-9)11(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDYECIIBOTGGYLH-UHFFFAOYSA-N
MW296.68 g/mol
LogP3.42
Rot. Bonds4

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (PubChem CID 64701177) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
PubChem CID64701177
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O2/c1-10(2,4-8(18)19)17-9-7(12)3-6(5-16-9)11(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDYECIIBOTGGYLH-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
CID 115430013
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
CID 65226413
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-methylamino]acetic acid
CID 119346564
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pentanoic acid
CID 65224425

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (CID 64701177) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
The InChIKey is DYECIIBOTGGYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-10(2,4-8(18)19)17-9-7(12)3-6(5-16-9)11(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid has a molecular weight of 296.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64701177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).