4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

C22H19F3N2S — CID 175025043

IUPAC4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1NCc1ccccc1
InChIInChI=1S/C22H19F3N2S/c1-2-6-19-20(27-14-15-7-4-3-5-8-15)18(13-26)21(28-19)16-9-11-17(12-10-16)22(23,24)25/h3-5,7-12,27H,2,6,14H2,1H3
InChIKeyZRTAPXKHAAOHNU-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.87
Rot. Bonds6

About 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (PubChem CID 175025043) has the molecular formula C22H19F3N2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
PubChem CID175025043
Molecular FormulaC22H19F3N2S
Molecular Weight400.47 g/mol
Exact Mass400.12
IUPAC Name4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1NCc1ccccc1
InChIInChI=1S/C22H19F3N2S/c1-2-6-19-20(27-14-15-7-4-3-5-8-15)18(13-26)21(28-19)16-9-11-17(12-10-16)22(23,24)25/h3-5,7-12,27H,2,6,14H2,1H3
InChIKeyZRTAPXKHAAOHNU-UHFFFAOYSA-N
XLogP6.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The IUPAC name of 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (CID 175025043) is 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The canonical SMILES for 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is CCCc1sc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The InChIKey is ZRTAPXKHAAOHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2S/c1-2-6-19-20(27-14-15-7-4-3-5-8-15)18(13-26)21(28-19)16-9-11-17(12-10-16)22(23,24)25/h3-5,7-12,27H,2,6,14H2,1H3.
What are the key properties of 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile has a molecular weight of 400.47 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-5-propyl-2-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is sourced from PubChem (CID 175025043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).