4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline

C14H8F3IN2S — CID 63525847

IUPAC4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1ccc(I)cc1-c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H8F3IN2S/c15-14(16,17)7-1-4-12-11(5-7)20-13(21-12)9-6-8(18)2-3-10(9)19/h1-6H,19H2
InChIKeyXIKPVWTWWKYLFU-UHFFFAOYSA-N
MW420.20 g/mol
LogP5.17
Rot. Bonds1

About 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline

4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (PubChem CID 63525847) has the molecular formula C14H8F3IN2S and a molecular weight of 420.20 g/mol. Its IUPAC name is 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
PubChem CID63525847
Molecular FormulaC14H8F3IN2S
Molecular Weight420.20 g/mol
Exact Mass419.94
IUPAC Name4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1ccc(I)cc1-c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H8F3IN2S/c15-14(16,17)7-1-4-12-11(5-7)20-13(21-12)9-6-8(18)2-3-10(9)19/h1-6H,19H2
InChIKeyXIKPVWTWWKYLFU-UHFFFAOYSA-N
XLogP5.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.20
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline (CID 63525847) is 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is Nc1ccc(I)cc1-c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
The InChIKey is XIKPVWTWWKYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3IN2S/c15-14(16,17)7-1-4-12-11(5-7)20-13(21-12)9-6-8(18)2-3-10(9)19/h1-6H,19H2.
What are the key properties of 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline?
4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline has a molecular weight of 420.20 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 63525847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).