3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C17H9F7N2O2S — CID 3831652

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H9F7N2O2S/c18-12-1-3-14(4-2-12)29(27,28)15(8-25)9-26-13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-7,9,26H
InChIKeyHBMNSASRXTTWEM-UHFFFAOYSA-N
MW438.32 g/mol
LogP5.11
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 3831652) has the molecular formula C17H9F7N2O2S and a molecular weight of 438.32 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID3831652
Molecular FormulaC17H9F7N2O2S
Molecular Weight438.32 g/mol
Exact Mass438.03
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H9F7N2O2S/c18-12-1-3-14(4-2-12)29(27,28)15(8-25)9-26-13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-7,9,26H
InChIKeyHBMNSASRXTTWEM-UHFFFAOYSA-N
XLogP5.11
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.11
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

(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
CID 134100309
(E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819492
(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
CID 2819281
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
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile
CID 20849577
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
CID 5002804
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 3831652) is 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is N#CC(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is HBMNSASRXTTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7N2O2S/c18-12-1-3-14(4-2-12)29(27,28)15(8-25)9-26-13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-7,9,26H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 438.32 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3831652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).