2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid

C12H14ClF3N2O2 — CID 54773636

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-6(2)3-9(11(19)20)18-10-8(13)4-7(5-17-10)12(14,15)16/h4-6,9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWYANXSJRJRZKSY-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.66
Rot. Bonds5

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid (PubChem CID 54773636) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
PubChem CID54773636
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-6(2)3-9(11(19)20)18-10-8(13)4-7(5-17-10)12(14,15)16/h4-6,9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWYANXSJRJRZKSY-UHFFFAOYSA-N
XLogP3.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.66
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]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid (CID 54773636) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid is CC(C)CC(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The InChIKey is WYANXSJRJRZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-6(2)3-9(11(19)20)18-10-8(13)4-7(5-17-10)12(14,15)16/h4-6,9H,3H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid has a molecular weight of 310.70 g/mol, XLogP of 3.66, 5 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]-4-methylpentanoic acid is sourced from PubChem (CID 54773636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).