(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile

C18H11ClF6N2O2S — CID 2819217

IUPAC(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF6N2O2S/c19-14-3-1-11(2-4-14)10-30(28,29)16(8-26)9-27-15-6-12(17(20,21)22)5-13(7-15)18(23,24)25/h1-7,9,27H,10H2/b16-9+
InChIKeyXLGVGEWLXZCBCH-CXUHLZMHSA-N
MW468.81 g/mol
LogP5.77
Rot. Bonds5

About (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile

(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 2819217) has the molecular formula C18H11ClF6N2O2S and a molecular weight of 468.81 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID2819217
Molecular FormulaC18H11ClF6N2O2S
Molecular Weight468.81 g/mol
Exact Mass468.01
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF6N2O2S/c19-14-3-1-11(2-4-14)10-30(28,29)16(8-26)9-27-15-6-12(17(20,21)22)5-13(7-15)18(23,24)25/h1-7,9,27H,10H2/b16-9+
InChIKeyXLGVGEWLXZCBCH-CXUHLZMHSA-N
XLogP5.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile (CID 2819217) is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile is N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is XLGVGEWLXZCBCH-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H11ClF6N2O2S/c19-14-3-1-11(2-4-14)10-30(28,29)16(8-26)9-27-15-6-12(17(20,21)22)5-13(7-15)18(23,24)25/h1-7,9,27H,10H2/b16-9+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 468.81 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 2819217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).