3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile

C10H3ClF3NS — CID 165493155

IUPAC3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C10H3ClF3NS/c11-9-6-2-1-5(10(12,13)14)3-7(6)16-8(9)4-15/h1-3H
InChIKeyNRZTXCFTHJAAIN-UHFFFAOYSA-N
MW261.66 g/mol
LogP4.45
Rot. Bonds

About 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile

3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile (PubChem CID 165493155) has the molecular formula C10H3ClF3NS and a molecular weight of 261.66 g/mol. Its IUPAC name is 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile
PubChem CID165493155
Molecular FormulaC10H3ClF3NS
Molecular Weight261.66 g/mol
Exact Mass260.96
IUPAC Name3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C10H3ClF3NS/c11-9-6-2-1-5(10(12,13)14)3-7(6)16-8(9)4-15/h1-3H
InChIKeyNRZTXCFTHJAAIN-UHFFFAOYSA-N
XLogP4.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile (CID 165493155) is 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2cc(C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is NRZTXCFTHJAAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF3NS/c11-9-6-2-1-5(10(12,13)14)3-7(6)16-8(9)4-15/h1-3H.
What are the key properties of 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile?
3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 261.66 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 165493155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).