4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid

C17H18F3NO2 — CID 173031440

IUPAC4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid
SMILESCc1c(N)ccc(Cc2ccccc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N.C2HF3O2/c1-11-12(2)15(16)9-8-14(11)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-9H,10,16H2,1-2H3;(H,6,7)
InChIKeyZRNSXWKMBFQHNZ-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.11
Rot. Bonds2

About 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid

4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid (PubChem CID 173031440) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid
PubChem CID173031440
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid
SMILESCc1c(N)ccc(Cc2ccccc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N.C2HF3O2/c1-11-12(2)15(16)9-8-14(11)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-9H,10,16H2,1-2H3;(H,6,7)
InChIKeyZRNSXWKMBFQHNZ-UHFFFAOYSA-N
XLogP4.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid (CID 173031440) is 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid is Cc1c(N)ccc(Cc2ccccc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZRNSXWKMBFQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C2HF3O2/c1-11-12(2)15(16)9-8-14(11)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-9H,10,16H2,1-2H3;(H,6,7).
What are the key properties of 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid?
4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid has a molecular weight of 325.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).