2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline

C21H18F3N3O2S — CID 143962381

IUPAC2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cccc2sc(-c3ccc(N)cc3)nc12.Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C14H12N2OS.C7H6F3NO/c1-17-11-3-2-4-12-13(11)16-14(18-12)9-5-7-10(15)8-6-9;8-7(9,10)4-1-2-5(11)6(12)3-4/h2-8H,15H2,1H3;1-3,12H,11H2
InChIKeyQQCXHIBLSIDFEZ-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.55
Rot. Bonds2

About 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline

2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 143962381) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID143962381
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cccc2sc(-c3ccc(N)cc3)nc12.Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C14H12N2OS.C7H6F3NO/c1-17-11-3-2-4-12-13(11)16-14(18-12)9-5-7-10(15)8-6-9;8-7(9,10)4-1-2-5(11)6(12)3-4/h2-8H,15H2,1H3;1-3,12H,11H2
InChIKeyQQCXHIBLSIDFEZ-UHFFFAOYSA-N
XLogP5.55
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline (CID 143962381) is 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline is COc1cccc2sc(-c3ccc(N)cc3)nc12.Nc1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is QQCXHIBLSIDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS.C7H6F3NO/c1-17-11-3-2-4-12-13(11)16-14(18-12)9-5-7-10(15)8-6-9;8-7(9,10)4-1-2-5(11)6(12)3-4/h2-8H,15H2,1H3;1-3,12H,11H2.
What are the key properties of 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline?
2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline has a molecular weight of 433.46 g/mol, XLogP of 5.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 143962381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).