2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline

C17H18F3NO — CID 172674959

IUPAC2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)c1cccc(-c2ccc(OCC(F)(F)F)cc2N)c1
InChIInChI=1S/C17H18F3NO/c1-11(2)12-4-3-5-13(8-12)15-7-6-14(9-16(15)21)22-10-17(18,19)20/h3-9,11H,10,21H2,1-2H3
InChIKeyGFDUZMZMMIXXME-UHFFFAOYSA-N
MW309.33 g/mol
LogP5.00
Rot. Bonds4

About 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline

2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline (PubChem CID 172674959) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
PubChem CID172674959
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)c1cccc(-c2ccc(OCC(F)(F)F)cc2N)c1
InChIInChI=1S/C17H18F3NO/c1-11(2)12-4-3-5-13(8-12)15-7-6-14(9-16(15)21)22-10-17(18,19)20/h3-9,11H,10,21H2,1-2H3
InChIKeyGFDUZMZMMIXXME-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline
CID 175665536
2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674944
2-(5-chloro-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674950
[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 66837706
5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine
CID 144668108
(1R)-1-[3-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanamine
CID 118497748
1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene
CID 64758716
2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
6-[3-(2,2,2-trifluoroethoxy)phenyl]pyridazin-3-amine
CID 178065217
5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline
CID 163465016
2-methyl-6-(3-propan-2-ylphenyl)aniline
CID 172649943

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline (CID 172674959) is 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline is CC(C)c1cccc(-c2ccc(OCC(F)(F)F)cc2N)c1.
What is the InChIKey of 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is GFDUZMZMMIXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-11(2)12-4-3-5-13(8-12)15-7-6-14(9-16(15)21)22-10-17(18,19)20/h3-9,11H,10,21H2,1-2H3.
What are the key properties of 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 309.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 172674959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).