4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane

C14H18F3NS — CID 115070257

IUPAC4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane
SMILESFC(F)(F)c1ccc(CSC2CCCNCC2)cc1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)12-5-3-11(4-6-12)10-19-13-2-1-8-18-9-7-13/h3-6,13,18H,1-2,7-10H2
InChIKeySNZQXKGBUVMGBX-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.08
Rot. Bonds3

About 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane (PubChem CID 115070257) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane
PubChem CID115070257
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane
SMILESFC(F)(F)c1ccc(CSC2CCCNCC2)cc1
InChIInChI=1S/C14H18F3NS/c15-14(16,17)12-5-3-11(4-6-12)10-19-13-2-1-8-18-9-7-13/h3-6,13,18H,1-2,7-10H2
InChIKeySNZQXKGBUVMGBX-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]piperidine
CID 20613879
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
4-(piperidin-4-ylsulfanylmethyl)phenol
CID 115070212
1,4-bis(cyclohexylsulfanylmethyl)benzene
CID 90723558
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 43607110
4-[4-(trifluoromethyl)phenoxy]azepane
CID 63904061
4-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
CID 112563753
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892
1-chloro-4-(cyclohexylsulfanylmethyl)benzene
CID 134896905
(1R,8S)-1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[6.1.0]nonane
CID 125492690
(3S)-3-[4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 45074262

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane (CID 115070257) is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane is FC(F)(F)c1ccc(CSC2CCCNCC2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
The InChIKey is SNZQXKGBUVMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c15-14(16,17)12-5-3-11(4-6-12)10-19-13-2-1-8-18-9-7-13/h3-6,13,18H,1-2,7-10H2.
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane?
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane has a molecular weight of 289.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]azepane is sourced from PubChem (CID 115070257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).