3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile

C19H14ClF3N2OS — CID 139634668

IUPAC3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCSC(Nc1ccc(C)c(Cl)c1)=C(C#N)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N2OS/c1-11-7-8-12(9-16(11)20)25-18(27-2)14(10-24)17(26)13-5-3-4-6-15(13)19(21,22)23/h3-9,25H,1-2H3
InChIKeyNUFBGNDOAISDQO-UHFFFAOYSA-N
MW410.85 g/mol
LogP6.06
Rot. Bonds5

About 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile

3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile (PubChem CID 139634668) has the molecular formula C19H14ClF3N2OS and a molecular weight of 410.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile
PubChem CID139634668
Molecular FormulaC19H14ClF3N2OS
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCSC(Nc1ccc(C)c(Cl)c1)=C(C#N)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N2OS/c1-11-7-8-12(9-16(11)20)25-18(27-2)14(10-24)17(26)13-5-3-4-6-15(13)19(21,22)23/h3-9,25H,1-2H3
InChIKeyNUFBGNDOAISDQO-UHFFFAOYSA-N
XLogP6.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile (CID 139634668) is 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile is CSC(Nc1ccc(C)c(Cl)c1)=C(C#N)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The InChIKey is NUFBGNDOAISDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2OS/c1-11-7-8-12(9-16(11)20)25-18(27-2)14(10-24)17(26)13-5-3-4-6-15(13)19(21,22)23/h3-9,25H,1-2H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile?
3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile has a molecular weight of 410.85 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 139634668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).