3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane

C14H18F3NOS — CID 57135090

IUPAC3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane
SMILESCC1CNCCCC1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-10-9-18-8-2-3-13(10)19-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyCSPGKDBWNZOZBF-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.07
Rot. Bonds3

About 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane

3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane (PubChem CID 57135090) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane.

Molecular Properties

Compound Name3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane
PubChem CID57135090
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane
SMILESCC1CNCCCC1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-10-9-18-8-2-3-13(10)19-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyCSPGKDBWNZOZBF-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane?
The IUPAC name of 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane (CID 57135090) is 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane.
What is the SMILES notation for 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane?
The canonical SMILES for 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane is CC1CNCCCC1Oc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane?
The InChIKey is CSPGKDBWNZOZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-10-9-18-8-2-3-13(10)19-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3.
What are the key properties of 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane?
3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane has a molecular weight of 305.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]azepane is sourced from PubChem (CID 57135090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).