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

C12H22F3NS — CID 105156482

IUPAC4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(C)CCCS1
InChIInChI=1S/C12H22F3NS/c1-3-8-16-10(5-7-12(13,14)15)11(2)6-4-9-17-11/h10,16H,3-9H2,1-2H3
InChIKeyLXXTWBRYGZZSLO-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.98
Rot. Bonds6

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

4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine (PubChem CID 105156482) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine
PubChem CID105156482
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(C)CCCS1
InChIInChI=1S/C12H22F3NS/c1-3-8-16-10(5-7-12(13,14)15)11(2)6-4-9-17-11/h10,16H,3-9H2,1-2H3
InChIKeyLXXTWBRYGZZSLO-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine (CID 105156482) is 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1(C)CCCS1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine?
The InChIKey is LXXTWBRYGZZSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-3-8-16-10(5-7-12(13,14)15)11(2)6-4-9-17-11/h10,16H,3-9H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine?
4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 105156482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).