6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine

C12H18F3NS — CID 116534904

IUPAC6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine
SMILESCc1cscc1CNC(C)CCCC(F)(F)F
InChIInChI=1S/C12H18F3NS/c1-9-7-17-8-11(9)6-16-10(2)4-3-5-12(13,14)15/h7-8,10,16H,3-6H2,1-2H3
InChIKeyOSKTXADQNPUSLH-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.27
Rot. Bonds6

About 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine

6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine (PubChem CID 116534904) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine.

Molecular Properties

Compound Name6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine
PubChem CID116534904
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine
SMILESCc1cscc1CNC(C)CCCC(F)(F)F
InChIInChI=1S/C12H18F3NS/c1-9-7-17-8-11(9)6-16-10(2)4-3-5-12(13,14)15/h7-8,10,16H,3-6H2,1-2H3
InChIKeyOSKTXADQNPUSLH-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine?
The IUPAC name of 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine (CID 116534904) is 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine.
What is the SMILES notation for 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine?
The canonical SMILES for 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine is Cc1cscc1CNC(C)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine?
The InChIKey is OSKTXADQNPUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-9-7-17-8-11(9)6-16-10(2)4-3-5-12(13,14)15/h7-8,10,16H,3-6H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine?
6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine has a molecular weight of 265.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-N-[(4-methylthiophen-3-yl)methyl]hexan-2-amine is sourced from PubChem (CID 116534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).