4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C14H6Cl2F3NS — CID 43138581

IUPAC4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C14H6Cl2F3NS/c15-9-2-4-12(16)13(5-9)21-10-3-1-8(7-20)11(6-10)14(17,18)19/h1-6H
InChIKeyHGVCXHIPFALJGV-UHFFFAOYSA-N
MW348.18 g/mol
LogP6.04
Rot. Bonds2

About 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 43138581) has the molecular formula C14H6Cl2F3NS and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID43138581
Molecular FormulaC14H6Cl2F3NS
Molecular Weight348.18 g/mol
Exact Mass346.96
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C14H6Cl2F3NS/c15-9-2-4-12(16)13(5-9)21-10-3-1-8(7-20)11(6-10)14(17,18)19/h1-6H
InChIKeyHGVCXHIPFALJGV-UHFFFAOYSA-N
XLogP6.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.18
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 43138581) is 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Sc2cc(Cl)ccc2Cl)cc1C(F)(F)F.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is HGVCXHIPFALJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NS/c15-9-2-4-12(16)13(5-9)21-10-3-1-8(7-20)11(6-10)14(17,18)19/h1-6H.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 348.18 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).