3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine

C17H24F3NO3S — CID 150328045

IUPAC3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine
SMILESNCCCc1cc(OC(F)(F)F)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H24F3NO3S/c18-17(19,20)24-15-9-14(7-4-8-21)10-16(11-15)25(22,23)12-13-5-2-1-3-6-13/h9-11,13H,1-8,12,21H2
InChIKeyGPBCDCLRVSLEJG-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds7

About 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine

3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 150328045) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID150328045
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine
SMILESNCCCc1cc(OC(F)(F)F)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H24F3NO3S/c18-17(19,20)24-15-9-14(7-4-8-21)10-16(11-15)25(22,23)12-13-5-2-1-3-6-13/h9-11,13H,1-8,12,21H2
InChIKeyGPBCDCLRVSLEJG-UHFFFAOYSA-N
XLogP3.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine (CID 150328045) is 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine is NCCCc1cc(OC(F)(F)F)cc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is GPBCDCLRVSLEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c18-17(19,20)24-15-9-14(7-4-8-21)10-16(11-15)25(22,23)12-13-5-2-1-3-6-13/h9-11,13H,1-8,12,21H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine?
3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 379.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 150328045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).