(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile

C8H4F3NS — CID 11820181

IUPAC(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
SMILESN#C/C=C(\c1cccs1)C(F)(F)F
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6(3-4-12)7-2-1-5-13-7/h1-3,5H/b6-3+
InChIKeyDMKYIPNYSKEEIK-ZZXKWVIFSA-N
MW203.19 g/mol
LogP3.22
Rot. Bonds1

About (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile

(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile (PubChem CID 11820181) has the molecular formula C8H4F3NS and a molecular weight of 203.19 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
PubChem CID11820181
Molecular FormulaC8H4F3NS
Molecular Weight203.19 g/mol
Exact Mass203.00
IUPAC Name(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
SMILESN#C/C=C(\c1cccs1)C(F)(F)F
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6(3-4-12)7-2-1-5-13-7/h1-3,5H/b6-3+
InChIKeyDMKYIPNYSKEEIK-ZZXKWVIFSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
3-thiophen-2-ylpent-2-enenitrile
CID 76913769
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
2-[(E)-3,3,3-trifluoro-1-methoxyprop-1-enyl]thiophene
CID 10679856
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
CID 2766405
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile?
The IUPAC name of (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile (CID 11820181) is (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile is N#C/C=C(\c1cccs1)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile?
The InChIKey is DMKYIPNYSKEEIK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H4F3NS/c9-8(10,11)6(3-4-12)7-2-1-5-13-7/h1-3,5H/b6-3+.
What are the key properties of (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile?
(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile has a molecular weight of 203.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile is sourced from PubChem (CID 11820181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).