3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane

C12H14F3NOS — CID 66218272

IUPAC3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane
SMILESFC(F)(F)Oc1ccc(C2CSCCCN2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)17-10-4-2-9(3-5-10)11-8-18-7-1-6-16-11/h2-5,11,16H,1,6-8H2
InChIKeyRCEBFRHFZCZLJF-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.35
Rot. Bonds2

About 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane

3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane (PubChem CID 66218272) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane
PubChem CID66218272
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane
SMILESFC(F)(F)Oc1ccc(C2CSCCCN2)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)17-10-4-2-9(3-5-10)11-8-18-7-1-6-16-11/h2-5,11,16H,1,6-8H2
InChIKeyRCEBFRHFZCZLJF-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
3-(4-propan-2-ylphenyl)-1,4-thiazepane
CID 66218524
3-[4-(trifluoromethoxy)phenyl]morpholine;hydrochloride
CID 154810211
3-(4-ethoxyphenyl)thiomorpholine
CID 54164455
2-[4-(thian-3-yloxy)phenyl]piperidine
CID 117445021
3-(3,4-dichlorophenyl)-1,4-thiazepane
CID 66219260
(2S)-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperidine
CID 171195042
6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazinane
CID 66224206
1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 25215730
(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidine
CID 171195260
(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidine;hydrochloride
CID 171195261
2-[(2S)-pyrrolidin-2-yl]-4-(trifluoromethoxy)phenol
CID 171196437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane (CID 66218272) is 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane is FC(F)(F)Oc1ccc(C2CSCCCN2)cc1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane?
The InChIKey is RCEBFRHFZCZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)17-10-4-2-9(3-5-10)11-8-18-7-1-6-16-11/h2-5,11,16H,1,6-8H2.
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane?
3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane has a molecular weight of 277.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane is sourced from PubChem (CID 66218272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).