5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline

C21H9F13N2O2 — CID 18691799

IUPAC5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3)c(C(F)(F)F)c(F)c2F)cc(C(F)(F)F)c1F
InChIInChI=1S/C21H9F13N2O2/c22-15-8(19(26,27)28)1-6(3-10(15)35)37-12-5-13(17(24)18(25)14(12)21(32,33)34)38-7-2-9(20(29,30)31)16(23)11(36)4-7/h1-5H,35-36H2
InChIKeyPTVPQASCFTWPSH-UHFFFAOYSA-N
MW568.29 g/mol
LogP8.05
Rot. Bonds4

About 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline

5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline (PubChem CID 18691799) has the molecular formula C21H9F13N2O2 and a molecular weight of 568.29 g/mol. Its IUPAC name is 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline
PubChem CID18691799
Molecular FormulaC21H9F13N2O2
Molecular Weight568.29 g/mol
Exact Mass568.05
IUPAC Name5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3)c(C(F)(F)F)c(F)c2F)cc(C(F)(F)F)c1F
InChIInChI=1S/C21H9F13N2O2/c22-15-8(19(26,27)28)1-6(3-10(15)35)37-12-5-13(17(24)18(25)14(12)21(32,33)34)38-7-2-9(20(29,30)31)16(23)11(36)4-7/h1-5H,35-36H2
InChIKeyPTVPQASCFTWPSH-UHFFFAOYSA-N
XLogP8.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.29
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline?
The IUPAC name of 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline (CID 18691799) is 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline is Nc1cc(Oc2cc(Oc3cc(N)c(F)c(C(F)(F)F)c3)c(C(F)(F)F)c(F)c2F)cc(C(F)(F)F)c1F.
What is the InChIKey of 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline?
The InChIKey is PTVPQASCFTWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F13N2O2/c22-15-8(19(26,27)28)1-6(3-10(15)35)37-12-5-13(17(24)18(25)14(12)21(32,33)34)38-7-2-9(20(29,30)31)16(23)11(36)4-7/h1-5H,35-36H2.
What are the key properties of 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline?
5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 568.29 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18691799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).