5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline

C16H16F3NO2 — CID 154647698

IUPAC5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCOc1cc(N)c(C)c(Cc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2/c1-10-12(8-13(21-2)9-14(10)20)7-11-5-3-4-6-15(11)22-16(17,18)19/h3-6,8-9H,7,20H2,1-2H3
InChIKeyLKGTVQASBHAVEB-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.08
Rot. Bonds4

About 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline

5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 154647698) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID154647698
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCOc1cc(N)c(C)c(Cc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2/c1-10-12(8-13(21-2)9-14(10)20)7-11-5-3-4-6-15(11)22-16(17,18)19/h3-6,8-9H,7,20H2,1-2H3
InChIKeyLKGTVQASBHAVEB-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline (CID 154647698) is 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline is COc1cc(N)c(C)c(Cc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is LKGTVQASBHAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-10-12(8-13(21-2)9-14(10)20)7-11-5-3-4-6-15(11)22-16(17,18)19/h3-6,8-9H,7,20H2,1-2H3.
What are the key properties of 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 311.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 154647698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).