1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C13H20F3NS — CID 81156173

IUPAC1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1sc(C)cc1C
InChIInChI=1S/C13H20F3NS/c1-4-7-17-11(5-6-13(14,15)16)12-9(2)8-10(3)18-12/h8,11,17H,4-7H2,1-3H3
InChIKeyXQBRITMKLOHCSD-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.75
Rot. Bonds6

About 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 81156173) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID81156173
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1sc(C)cc1C
InChIInChI=1S/C13H20F3NS/c1-4-7-17-11(5-6-13(14,15)16)12-9(2)8-10(3)18-12/h8,11,17H,4-7H2,1-3H3
InChIKeyXQBRITMKLOHCSD-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylthiophen-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81156435
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79954110
N-[2-(2,5-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163554
N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163687
4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 64565153
5,5,5-trifluoro-1-(3-methylthiophen-2-yl)-N-propylpentan-1-amine
CID 105023949
N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81156314
4,4,4-trifluoro-1-(4-methylphenyl)-N-propylbutan-1-amine
CID 64565776
1-(3,5-dimethylthiophen-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 81157389
1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 43496920
1-(3-bromo-4-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024259
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992831

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 81156173) is 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1sc(C)cc1C.
What is the InChIKey of 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is XQBRITMKLOHCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-4-7-17-11(5-6-13(14,15)16)12-9(2)8-10(3)18-12/h8,11,17H,4-7H2,1-3H3.
What are the key properties of 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 81156173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).