(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile

C12H8F6N2O2S — CID 134100309

IUPAC(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O2S/c1-23(21,22)10(5-19)6-20-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4,6,20H,1H3/b10-6+
InChIKeyIRIDBHLOJKKXQN-UXBLZVDNSA-N
MW358.26 g/mol
LogP3.55
Rot. Bonds3

About (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile

(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile (PubChem CID 134100309) has the molecular formula C12H8F6N2O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
PubChem CID134100309
Molecular FormulaC12H8F6N2O2S
Molecular Weight358.26 g/mol
Exact Mass358.02
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O2S/c1-23(21,22)10(5-19)6-20-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4,6,20H,1H3/b10-6+
InChIKeyIRIDBHLOJKKXQN-UXBLZVDNSA-N
XLogP3.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.55
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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Related Compounds

3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837
N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
CID 3788859
N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
CID 6030682
N-[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 2805852
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
N-[3-tert-butyl-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 118028245
N-ethenyl-3,5-bis(trifluoromethyl)aniline
CID 163887176
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837131
(E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819492
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile (CID 134100309) is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is IRIDBHLOJKKXQN-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H8F6N2O2S/c1-23(21,22)10(5-19)6-20-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4,6,20H,1H3/b10-6+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 358.26 g/mol, XLogP of 3.55, 3 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-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 134100309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).