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

C12H14ClF3N2O2 — CID 65226413

IUPAC2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-6(2)8(11(19)20)5-18-10-9(13)3-7(4-17-10)12(14,15)16/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGQBBQVJVMKQEFK-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.52
Rot. Bonds5

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

2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65226413) 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]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65226413
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-6(2)8(11(19)20)5-18-10-9(13)3-7(4-17-10)12(14,15)16/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGQBBQVJVMKQEFK-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
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
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
CID 115430013
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 64701177
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid
CID 120520175
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120652715

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid (CID 65226413) is 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is GQBBQVJVMKQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-6(2)8(11(19)20)5-18-10-9(13)3-7(4-17-10)12(14,15)16/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid?
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 310.70 g/mol, XLogP of 3.52, 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]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).