4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C18H20F3NS — CID 71027643

IUPAC4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccsc1
InChIInChI=1S/C18H20F3NS/c1-3-4-14-11(2)15-9-13(18(19,20)21)5-6-16(15)22-17(14)12-7-8-23-10-12/h5-11,14,17,22H,3-4H2,1-2H3
InChIKeyXKXGCAXTTFUTFK-UHFFFAOYSA-N
MW339.43 g/mol
LogP6.45
Rot. Bonds3

About 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 71027643) has the molecular formula C18H20F3NS and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID71027643
Molecular FormulaC18H20F3NS
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccsc1
InChIInChI=1S/C18H20F3NS/c1-3-4-14-11(2)15-9-13(18(19,20)21)5-6-16(15)22-17(14)12-7-8-23-10-12/h5-11,14,17,22H,3-4H2,1-2H3
InChIKeyXKXGCAXTTFUTFK-UHFFFAOYSA-N
XLogP6.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.43
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 71027643) is 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is CCCC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccsc1.
What is the InChIKey of 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is XKXGCAXTTFUTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NS/c1-3-4-14-11(2)15-9-13(18(19,20)21)5-6-16(15)22-17(14)12-7-8-23-10-12/h5-11,14,17,22H,3-4H2,1-2H3.
What are the key properties of 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 339.43 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propyl-2-thiophen-3-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71027643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).