4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile

C12H9FN2OS — CID 118198320

IUPAC4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(CF)c2CO)cc1
InChIInChI=1S/C12H9FN2OS/c13-5-11-10(7-16)12(15-17-11)9-3-1-8(6-14)2-4-9/h1-4,16H,5,7H2
InChIKeyCGJLSVASYJTHSQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds3

About 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile

4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile (PubChem CID 118198320) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile
PubChem CID118198320
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(CF)c2CO)cc1
InChIInChI=1S/C12H9FN2OS/c13-5-11-10(7-16)12(15-17-11)9-3-1-8(6-14)2-4-9/h1-4,16H,5,7H2
InChIKeyCGJLSVASYJTHSQ-UHFFFAOYSA-N
XLogP2.64
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile (CID 118198320) is 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile is N#Cc1ccc(-c2nsc(CF)c2CO)cc1.
What is the InChIKey of 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile?
The InChIKey is CGJLSVASYJTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c13-5-11-10(7-16)12(15-17-11)9-3-1-8(6-14)2-4-9/h1-4,16H,5,7H2.
What are the key properties of 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile?
4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(fluoromethyl)-4-(hydroxymethyl)-1,2-thiazol-3-yl]benzonitrile is sourced from PubChem (CID 118198320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).