4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile

C15H12F4N2S2 — CID 168898432

IUPAC4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
SMILESCCN(Sc1csc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H12F4N2S2/c1-2-21(23-13-7-12(8-20)22-9-13)14(15(17,18)19)10-3-5-11(16)6-4-10/h3-7,9,14H,2H2,1H3
InChIKeyHXFFPCKKFYWOAH-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.39
Rot. Bonds5

About 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile

4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile (PubChem CID 168898432) has the molecular formula C15H12F4N2S2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
PubChem CID168898432
Molecular FormulaC15H12F4N2S2
Molecular Weight360.40 g/mol
Exact Mass360.04
IUPAC Name4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
SMILESCCN(Sc1csc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H12F4N2S2/c1-2-21(23-13-7-12(8-20)22-9-13)14(15(17,18)19)10-3-5-11(16)6-4-10/h3-7,9,14H,2H2,1H3
InChIKeyHXFFPCKKFYWOAH-UHFFFAOYSA-N
XLogP5.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile?
The IUPAC name of 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile (CID 168898432) is 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile?
The canonical SMILES for 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile is CCN(Sc1csc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile?
The InChIKey is HXFFPCKKFYWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2S2/c1-2-21(23-13-7-12(8-20)22-9-13)14(15(17,18)19)10-3-5-11(16)6-4-10/h3-7,9,14H,2H2,1H3.
What are the key properties of 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile?
4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile has a molecular weight of 360.40 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 168898432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).