2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile

C16H8BrF3N2S — CID 21463499

IUPAC2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIInChI=1S/C16H8BrF3N2S/c17-10-4-8(1-2-21)3-9(5-10)6-13-22-15-14(20)11(18)7-12(19)16(15)23-13/h3-5,7H,1,6H2
InChIKeyFFOVLLUVLWWKFY-UHFFFAOYSA-N
MW397.22 g/mol
LogP5.13
Rot. Bonds3

About 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile

2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile (PubChem CID 21463499) has the molecular formula C16H8BrF3N2S and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile
PubChem CID21463499
Molecular FormulaC16H8BrF3N2S
Molecular Weight397.22 g/mol
Exact Mass395.95
IUPAC Name2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIInChI=1S/C16H8BrF3N2S/c17-10-4-8(1-2-21)3-9(5-10)6-13-22-15-14(20)11(18)7-12(19)16(15)23-13/h3-5,7H,1,6H2
InChIKeyFFOVLLUVLWWKFY-UHFFFAOYSA-N
XLogP5.13
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.22
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile (CID 21463499) is 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile is N#CCc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1.
What is the InChIKey of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile?
The InChIKey is FFOVLLUVLWWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3N2S/c17-10-4-8(1-2-21)3-9(5-10)6-13-22-15-14(20)11(18)7-12(19)16(15)23-13/h3-5,7H,1,6H2.
What are the key properties of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile?
2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile has a molecular weight of 397.22 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetonitrile is sourced from PubChem (CID 21463499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).