5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline

C17H18F3NO — CID 163465016

IUPAC5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(COc2ccc(C(F)(F)F)c(N)c2)cc1
InChIInChI=1S/C17H18F3NO/c1-11(2)13-5-3-12(4-6-13)10-22-14-7-8-15(16(21)9-14)17(18,19)20/h3-9,11H,10,21H2,1-2H3
InChIKeyBRUVYSACUHFYLX-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.99
Rot. Bonds4

About 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline

5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline (PubChem CID 163465016) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline
PubChem CID163465016
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(COc2ccc(C(F)(F)F)c(N)c2)cc1
InChIInChI=1S/C17H18F3NO/c1-11(2)13-5-3-12(4-6-13)10-22-14-7-8-15(16(21)9-14)17(18,19)20/h3-9,11H,10,21H2,1-2H3
InChIKeyBRUVYSACUHFYLX-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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Related Compounds

(1S)-1-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973753
3-[[3-amino-4-(trifluoromethyl)phenyl]methoxy]phenol
CID 117221806
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
2-[4-[(4-propan-2-ylphenoxy)methyl]phenyl]ethanamine
CID 105350512
2-[3-amino-4-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 171392196
1-(bromomethyl)-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43141529
5-[[(2R)-2-aminopropoxy]methyl]-2-(trifluoromethyl)aniline
CID 155114769
1-ethyl-3-[(4-propan-2-ylphenyl)methoxy]benzene
CID 60644477
(1S)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 78930712
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
(1R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethanol
CID 63364366

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline (CID 163465016) is 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline is CC(C)c1ccc(COc2ccc(C(F)(F)F)c(N)c2)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline?
The InChIKey is BRUVYSACUHFYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-11(2)13-5-3-12(4-6-13)10-22-14-7-8-15(16(21)9-14)17(18,19)20/h3-9,11H,10,21H2,1-2H3.
What are the key properties of 5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline?
5-[(4-propan-2-ylphenyl)methoxy]-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-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 163465016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).