2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

C17H18F4N2O2 — CID 164541712

IUPAC2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1cc(-c2c(C(F)(F)F)cc(C(=O)O)c(N)c2C)ncc1F
InChIInChI=1S/C15H12F4N2O2.C2H6/c1-6-3-11(21-5-10(6)16)12-7(2)13(20)8(14(22)23)4-9(12)15(17,18)19;1-2/h3-5H,20H2,1-2H3,(H,22,23);1-2H3
InChIKeyJDLZXCDDVUGWNO-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.83
Rot. Bonds2

About 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (PubChem CID 164541712) has the molecular formula C17H18F4N2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
PubChem CID164541712
Molecular FormulaC17H18F4N2O2
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1cc(-c2c(C(F)(F)F)cc(C(=O)O)c(N)c2C)ncc1F
InChIInChI=1S/C15H12F4N2O2.C2H6/c1-6-3-11(21-5-10(6)16)12-7(2)13(20)8(14(22)23)4-9(12)15(17,18)19;1-2/h3-5H,20H2,1-2H3,(H,22,23);1-2H3
InChIKeyJDLZXCDDVUGWNO-UHFFFAOYSA-N
XLogP4.83
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (CID 164541712) is 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is CC.Cc1cc(-c2c(C(F)(F)F)cc(C(=O)O)c(N)c2C)ncc1F.
What is the InChIKey of 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is JDLZXCDDVUGWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O2.C2H6/c1-6-3-11(21-5-10(6)16)12-7(2)13(20)8(14(22)23)4-9(12)15(17,18)19;1-2/h3-5H,20H2,1-2H3,(H,22,23);1-2H3.
What are the key properties of 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 358.34 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 164541712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).