(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile

C19H9Cl3F8N2S — CID 139704403

IUPAC(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile
SMILESCSC(F)(F)/C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(/C#N)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H9Cl3F8N2S/c1-33-19(29,30)16(12(7-31)15-13(21)5-10(20)6-14(15)22)32-11-3-8(17(23,24)25)2-9(4-11)18(26,27)28/h2-6,32H,1H3/b16-12+
InChIKeyFVEDXLCNRLZXAC-FOWTUZBSSA-N
MW555.71 g/mol
LogP8.99
Rot. Bonds5

About (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile

(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile (PubChem CID 139704403) has the molecular formula C19H9Cl3F8N2S and a molecular weight of 555.71 g/mol. Its IUPAC name is (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile
PubChem CID139704403
Molecular FormulaC19H9Cl3F8N2S
Molecular Weight555.71 g/mol
Exact Mass553.94
IUPAC Name(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile
SMILESCSC(F)(F)/C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(/C#N)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H9Cl3F8N2S/c1-33-19(29,30)16(12(7-31)15-13(21)5-10(20)6-14(15)22)32-11-3-8(17(23,24)25)2-9(4-11)18(26,27)28/h2-6,32H,1H3/b16-12+
InChIKeyFVEDXLCNRLZXAC-FOWTUZBSSA-N
XLogP8.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile (CID 139704403) is (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile is CSC(F)(F)/C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(/C#N)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile?
The InChIKey is FVEDXLCNRLZXAC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H9Cl3F8N2S/c1-33-19(29,30)16(12(7-31)15-13(21)5-10(20)6-14(15)22)32-11-3-8(17(23,24)25)2-9(4-11)18(26,27)28/h2-6,32H,1H3/b16-12+.
What are the key properties of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile?
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile has a molecular weight of 555.71 g/mol, XLogP of 8.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-4,4-difluoro-4-methylsulfanyl-2-(2,4,6-trichlorophenyl)but-2-enenitrile is sourced from PubChem (CID 139704403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).