3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline

C15H14F4N2O — CID 141202301

IUPAC3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline
SMILESCOc1c(N)c(F)cc(-c2ccccc2)c1C(N)C(F)(F)F
InChIInChI=1S/C15H14F4N2O/c1-22-13-11(14(21)15(17,18)19)9(7-10(16)12(13)20)8-5-3-2-4-6-8/h2-7,14H,20-21H2,1H3
InChIKeyPEWUYHHGQFERNQ-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.65
Rot. Bonds3

About 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline

3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline (PubChem CID 141202301) has the molecular formula C15H14F4N2O and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline.

Molecular Properties

Compound Name3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline
PubChem CID141202301
Molecular FormulaC15H14F4N2O
Molecular Weight314.28 g/mol
Exact Mass314.10
IUPAC Name3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline
SMILESCOc1c(N)c(F)cc(-c2ccccc2)c1C(N)C(F)(F)F
InChIInChI=1S/C15H14F4N2O/c1-22-13-11(14(21)15(17,18)19)9(7-10(16)12(13)20)8-5-3-2-4-6-8/h2-7,14H,20-21H2,1H3
InChIKeyPEWUYHHGQFERNQ-UHFFFAOYSA-N
XLogP3.65
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline?
The IUPAC name of 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline (CID 141202301) is 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline.
What is the SMILES notation for 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline?
The canonical SMILES for 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline is COc1c(N)c(F)cc(-c2ccccc2)c1C(N)C(F)(F)F.
What is the InChIKey of 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline?
The InChIKey is PEWUYHHGQFERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O/c1-22-13-11(14(21)15(17,18)19)9(7-10(16)12(13)20)8-5-3-2-4-6-8/h2-7,14H,20-21H2,1H3.
What are the key properties of 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline?
3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline has a molecular weight of 314.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline is sourced from PubChem (CID 141202301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).