3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine

C13H18F3NOS — CID 134447124

IUPAC3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine
SMILESCC(C)c1cc(OC(F)(F)F)cc(SCCCN)c1
InChIInChI=1S/C13H18F3NOS/c1-9(2)10-6-11(18-13(14,15)16)8-12(7-10)19-5-3-4-17/h6-9H,3-5,17H2,1-2H3
InChIKeyAWOCURGPWOJJSA-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.15
Rot. Bonds6

About 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine

3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine (PubChem CID 134447124) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine
PubChem CID134447124
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine
SMILESCC(C)c1cc(OC(F)(F)F)cc(SCCCN)c1
InChIInChI=1S/C13H18F3NOS/c1-9(2)10-6-11(18-13(14,15)16)8-12(7-10)19-5-3-4-17/h6-9H,3-5,17H2,1-2H3
InChIKeyAWOCURGPWOJJSA-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine (CID 134447124) is 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine is CC(C)c1cc(OC(F)(F)F)cc(SCCCN)c1.
What is the InChIKey of 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine?
The InChIKey is AWOCURGPWOJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9(2)10-6-11(18-13(14,15)16)8-12(7-10)19-5-3-4-17/h6-9H,3-5,17H2,1-2H3.
What are the key properties of 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine?
3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-propan-2-yl-5-(trifluoromethoxy)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 134447124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).