3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid

C14H18F3NO3 — CID 149436683

IUPAC3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
SMILESCc1cc(NC(C(=O)O)C(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-8(2)12(13(19)20)18-10-4-5-11(9(3)6-10)21-7-14(15,16)17/h4-6,8,12,18H,7H2,1-3H3,(H,19,20)
InChIKeyLJYIUSFMTNCSEP-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.46
Rot. Bonds6

About 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid

3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid (PubChem CID 149436683) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
PubChem CID149436683
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
SMILESCc1cc(NC(C(=O)O)C(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-8(2)12(13(19)20)18-10-4-5-11(9(3)6-10)21-7-14(15,16)17/h4-6,8,12,18H,7H2,1-3H3,(H,19,20)
InChIKeyLJYIUSFMTNCSEP-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid (CID 149436683) is 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid is Cc1cc(NC(C(=O)O)C(C)C)ccc1OCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid?
The InChIKey is LJYIUSFMTNCSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-8(2)12(13(19)20)18-10-4-5-11(9(3)6-10)21-7-14(15,16)17/h4-6,8,12,18H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid?
3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid is sourced from PubChem (CID 149436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).