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

C28H20F12N4 — CID 161352173

IUPAC4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/2C14H10F6N2/c2*15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h2*1-6H,21-22H2
InChIKeyVOBIBHKMXAVUIM-UHFFFAOYSA-N
MW640.47 g/mol
LogP9.11
Rot. Bonds2

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

4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline (PubChem CID 161352173) has the molecular formula C28H20F12N4 and a molecular weight of 640.47 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
PubChem CID161352173
Molecular FormulaC28H20F12N4
Molecular Weight640.47 g/mol
Exact Mass640.15
IUPAC Name4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/2C14H10F6N2/c2*15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h2*1-6H,21-22H2
InChIKeyVOBIBHKMXAVUIM-UHFFFAOYSA-N
XLogP9.11
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.47
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline (CID 161352173) is 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline is Nc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline?
The InChIKey is VOBIBHKMXAVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10F6N2/c2*15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h2*1-6H,21-22H2.
What are the key properties of 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline?
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline has a molecular weight of 640.47 g/mol, XLogP of 9.11, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 161352173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).