5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline

C16H16F3NO — CID 154997180

IUPAC5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(N)c(C)c(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO/c1-10-12(8-14(21-2)9-15(10)20)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8-9H,7,20H2,1-2H3
InChIKeyRAWBVQRQIDVBBD-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.20
Rot. Bonds3

About 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline

5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 154997180) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID154997180
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(N)c(C)c(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO/c1-10-12(8-14(21-2)9-15(10)20)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8-9H,7,20H2,1-2H3
InChIKeyRAWBVQRQIDVBBD-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 154997180) is 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline is COc1cc(N)c(C)c(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is RAWBVQRQIDVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-10-12(8-14(21-2)9-15(10)20)7-11-3-5-13(6-4-11)16(17,18)19/h3-6,8-9H,7,20H2,1-2H3.
What are the key properties of 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline?
5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 295.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 154997180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).