2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline

C15H13F4NO — CID 172674944

IUPAC2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
SMILESCc1ccc(-c2ccc(OCC(F)(F)F)cc2N)c(F)c1
InChIInChI=1S/C15H13F4NO/c1-9-2-4-11(13(16)6-9)12-5-3-10(7-14(12)20)21-8-15(17,18)19/h2-7H,8,20H2,1H3
InChIKeyQCRPNGDZICIDGX-UHFFFAOYSA-N
MW299.27 g/mol
LogP4.32
Rot. Bonds3

About 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline

2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline (PubChem CID 172674944) has the molecular formula C15H13F4NO and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
PubChem CID172674944
Molecular FormulaC15H13F4NO
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
SMILESCc1ccc(-c2ccc(OCC(F)(F)F)cc2N)c(F)c1
InChIInChI=1S/C15H13F4NO/c1-9-2-4-11(13(16)6-9)12-5-3-10(7-14(12)20)21-8-15(17,18)19/h2-7H,8,20H2,1H3
InChIKeyQCRPNGDZICIDGX-UHFFFAOYSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-4-methylphenyl)-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-(5-chloro-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674950
2-(2-fluoro-5-methylphenyl)-5-(trifluoromethoxy)aniline
CID 172676635
2-(2-fluoro-4-methylphenyl)-4-(trifluoromethoxy)aniline
CID 172676517
2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674959
1-(2-fluoro-4-methylphenyl)-4-methyl-2-(trifluoromethyl)benzene
CID 20744040
5-methyl-2-(2,4,5-trifluorophenyl)aniline
CID 82766150
ethane;1-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
CID 145227334
3-fluoro-4-(2-fluoro-4-methylphenyl)aniline
CID 90222645
2-(2-fluoro-4-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856467
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
5-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 16777766
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline (CID 172674944) is 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline is Cc1ccc(-c2ccc(OCC(F)(F)F)cc2N)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is QCRPNGDZICIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO/c1-9-2-4-11(13(16)6-9)12-5-3-10(7-14(12)20)21-8-15(17,18)19/h2-7H,8,20H2,1H3.
What are the key properties of 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline?
2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 299.27 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 172674944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).