5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline

C17H18F3NO — CID 59410060

IUPAC5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline
SMILESCC(C)c1cc(C(F)(F)F)c(N)cc1OCc1ccccc1
InChIInChI=1S/C17H18F3NO/c1-11(2)13-8-14(17(18,19)20)15(21)9-16(13)22-10-12-6-4-3-5-7-12/h3-9,11H,10,21H2,1-2H3
InChIKeyQHEXHSSSUKJYEX-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.99
Rot. Bonds4

About 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline

5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline (PubChem CID 59410060) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline
PubChem CID59410060
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline
SMILESCC(C)c1cc(C(F)(F)F)c(N)cc1OCc1ccccc1
InChIInChI=1S/C17H18F3NO/c1-11(2)13-8-14(17(18,19)20)15(21)9-16(13)22-10-12-6-4-3-5-7-12/h3-9,11H,10,21H2,1-2H3
InChIKeyQHEXHSSSUKJYEX-UHFFFAOYSA-N
XLogP4.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.99
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-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline?
The IUPAC name of 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline (CID 59410060) is 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline is CC(C)c1cc(C(F)(F)F)c(N)cc1OCc1ccccc1.
What is the InChIKey of 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline?
The InChIKey is QHEXHSSSUKJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-11(2)13-8-14(17(18,19)20)15(21)9-16(13)22-10-12-6-4-3-5-7-12/h3-9,11H,10,21H2,1-2H3.
What are the key properties of 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline?
5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline has a molecular weight of 309.33 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 59410060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).