3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline

C21H18F3NO2 — CID 171854760

IUPAC3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cccc(-c2ccccc2OCc2ccccc2)c1OCC(F)(F)F
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)14-27-20-17(10-6-11-18(20)25)16-9-4-5-12-19(16)26-13-15-7-2-1-3-8-15/h1-12H,13-14,25H2
InChIKeyPYXPMRBUUXOZOM-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.46
Rot. Bonds6

About 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline

3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 171854760) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID171854760
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cccc(-c2ccccc2OCc2ccccc2)c1OCC(F)(F)F
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)14-27-20-17(10-6-11-18(20)25)16-9-4-5-12-19(16)26-13-15-7-2-1-3-8-15/h1-12H,13-14,25H2
InChIKeyPYXPMRBUUXOZOM-UHFFFAOYSA-N
XLogP5.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)-3-phenylmethoxyaniline
CID 68789108
3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 165416818
3-phenylmethoxybenzene-1,2-diamine;hydrochloride
CID 172882825
2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
CID 101487258
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
3-(2-phenylmethoxyphenyl)pyridine-2,6-diamine
CID 139370202
3-(3-amino-2-phenylmethoxyphenyl)benzoic acid
CID 141486571
3-(2-phenylmethoxyphenyl)-5-(trifluoromethoxy)aniline
CID 166176232
2-(2-phenylmethoxyphenyl)quinolin-4-amine
CID 175090092
2-phenylmethoxybenzenediazonium
CID 11334097

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline (CID 171854760) is 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline is Nc1cccc(-c2ccccc2OCc2ccccc2)c1OCC(F)(F)F.
What is the InChIKey of 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is PYXPMRBUUXOZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)14-27-20-17(10-6-11-18(20)25)16-9-4-5-12-19(16)26-13-15-7-2-1-3-8-15/h1-12H,13-14,25H2.
What are the key properties of 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline?
3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 373.37 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 171854760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).