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

C13H16ClF3N2O2 — CID 115430013

IUPAC2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C13H16ClF3N2O2/c1-3-12(4-2,11(20)21)7-19-10-9(14)5-8(6-18-10)13(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBVEIMJJAPVXULO-UHFFFAOYSA-N
MW324.73 g/mol
LogP4.06
Rot. Bonds6

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

2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430013) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115430013
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C13H16ClF3N2O2/c1-3-12(4-2,11(20)21)7-19-10-9(14)5-8(6-18-10)13(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBVEIMJJAPVXULO-UHFFFAOYSA-N
XLogP4.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
CID 65226413
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pentanoic acid
CID 65224425
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
N-(2-amino-2-ethylbutyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119641211
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
CID 119627496

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid (CID 115430013) is 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is BVEIMJJAPVXULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-3-12(4-2,11(20)21)7-19-10-9(14)5-8(6-18-10)13(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 324.73 g/mol, XLogP of 4.06, 6 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]-2-ethylbutanoic acid is sourced from PubChem (CID 115430013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).