2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide

C11H7BrF3N3S — CID 154592055

IUPAC2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide
SMILESBr.N#CCc1nc(-c2ccc(C(F)(F)F)cn2)cs1
InChIInChI=1S/C11H6F3N3S.BrH/c12-11(13,14)7-1-2-8(16-5-7)9-6-18-10(17-9)3-4-15;/h1-2,5-6H,3H2;1H
InChIKeyRSTDRSULSJMGIW-UHFFFAOYSA-N
MW350.16 g/mol
LogP3.87
Rot. Bonds2

About 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide

2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide (PubChem CID 154592055) has the molecular formula C11H7BrF3N3S and a molecular weight of 350.16 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide
PubChem CID154592055
Molecular FormulaC11H7BrF3N3S
Molecular Weight350.16 g/mol
Exact Mass348.95
IUPAC Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide
SMILESBr.N#CCc1nc(-c2ccc(C(F)(F)F)cn2)cs1
InChIInChI=1S/C11H6F3N3S.BrH/c12-11(13,14)7-1-2-8(16-5-7)9-6-18-10(17-9)3-4-15;/h1-2,5-6H,3H2;1H
InChIKeyRSTDRSULSJMGIW-UHFFFAOYSA-N
XLogP3.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide (CID 154592055) is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide is Br.N#CCc1nc(-c2ccc(C(F)(F)F)cn2)cs1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide?
The InChIKey is RSTDRSULSJMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3S.BrH/c12-11(13,14)7-1-2-8(16-5-7)9-6-18-10(17-9)3-4-15;/h1-2,5-6H,3H2;1H.
What are the key properties of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide?
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide has a molecular weight of 350.16 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide is sourced from PubChem (CID 154592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).