N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine

C12H22F3NO2S — CID 105014291

IUPACN-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(C1CCCC(S(C)(=O)=O)C1)C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-3-7-16-11(12(13,14)15)9-5-4-6-10(8-9)19(2,17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyYFBZYBBLWIDLDQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.52
Rot. Bonds5

About N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine

N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine (PubChem CID 105014291) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine
PubChem CID105014291
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC NameN-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(C1CCCC(S(C)(=O)=O)C1)C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-3-7-16-11(12(13,14)15)9-5-4-6-10(8-9)19(2,17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyYFBZYBBLWIDLDQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine?
The IUPAC name of N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine (CID 105014291) is N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine is CCCNC(C1CCCC(S(C)(=O)=O)C1)C(F)(F)F.
What is the InChIKey of N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine?
The InChIKey is YFBZYBBLWIDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-3-7-16-11(12(13,14)15)9-5-4-6-10(8-9)19(2,17)18/h9-11,16H,3-8H2,1-2H3.
What are the key properties of N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine?
N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine has a molecular weight of 301.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine is sourced from PubChem (CID 105014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).