4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

C20H13F7N2 — CID 145340486

IUPAC4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C20H13F7N2/c21-18-9-12(29)2-5-13(18)10-1-4-14(16(7-10)19(22,23)24)15-6-3-11(28)8-17(15)20(25,26)27/h1-9H,28-29H2
InChIKeyVWWUURZCLCZOND-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.36
Rot. Bonds2

About 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (PubChem CID 145340486) has the molecular formula C20H13F7N2 and a molecular weight of 414.32 g/mol. Its IUPAC name is 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
PubChem CID145340486
Molecular FormulaC20H13F7N2
Molecular Weight414.32 g/mol
Exact Mass414.10
IUPAC Name4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C20H13F7N2/c21-18-9-12(29)2-5-13(18)10-1-4-14(16(7-10)19(22,23)24)15-6-3-11(28)8-17(15)20(25,26)27/h1-9H,28-29H2
InChIKeyVWWUURZCLCZOND-UHFFFAOYSA-N
XLogP6.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (CID 145340486) is 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is Nc1ccc(-c2ccc(-c3ccc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is VWWUURZCLCZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7N2/c21-18-9-12(29)2-5-13(18)10-1-4-14(16(7-10)19(22,23)24)15-6-3-11(28)8-17(15)20(25,26)27/h1-9H,28-29H2.
What are the key properties of 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 414.32 g/mol, XLogP of 6.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 145340486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).