4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine

C12H18F3NOS — CID 104992723

IUPAC4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1sccc1OC
InChIInChI=1S/C12H18F3NOS/c1-3-7-16-9(4-6-12(13,14)15)11-10(17-2)5-8-18-11/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyJNCBQIRTPHDXHC-UHFFFAOYSA-N
MW281.34 g/mol
LogP4.14
Rot. Bonds7

About 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine

4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine (PubChem CID 104992723) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine
PubChem CID104992723
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1sccc1OC
InChIInChI=1S/C12H18F3NOS/c1-3-7-16-9(4-6-12(13,14)15)11-10(17-2)5-8-18-11/h5,8-9,16H,3-4,6-7H2,1-2H3
InChIKeyJNCBQIRTPHDXHC-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine (CID 104992723) is 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1sccc1OC.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine?
The InChIKey is JNCBQIRTPHDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-3-7-16-9(4-6-12(13,14)15)11-10(17-2)5-8-18-11/h5,8-9,16H,3-4,6-7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine?
4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine has a molecular weight of 281.34 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 104992723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).