5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile

C16H9F6N3S — CID 12001693

IUPAC5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C16H9F6N3S/c17-15(18,19)9-25(8-13-4-3-12(7-24)26-13)11-2-1-10(6-23)14(5-11)16(20,21)22/h1-5H,8-9H2
InChIKeyJPRKKMXTDHJMSD-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.08
Rot. Bonds4

About 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile

5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile (PubChem CID 12001693) has the molecular formula C16H9F6N3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile
PubChem CID12001693
Molecular FormulaC16H9F6N3S
Molecular Weight389.32 g/mol
Exact Mass389.04
IUPAC Name5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C16H9F6N3S/c17-15(18,19)9-25(8-13-4-3-12(7-24)26-13)11-2-1-10(6-23)14(5-11)16(20,21)22/h1-5H,8-9H2
InChIKeyJPRKKMXTDHJMSD-UHFFFAOYSA-N
XLogP5.08
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile (CID 12001693) is 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile?
The InChIKey is JPRKKMXTDHJMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3S/c17-15(18,19)9-25(8-13-4-3-12(7-24)26-13)11-2-1-10(6-23)14(5-11)16(20,21)22/h1-5H,8-9H2.
What are the key properties of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile?
5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile has a molecular weight of 389.32 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 12001693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).