4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane

C12H13F4NO2S2 — CID 133283409

IUPAC4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane
SMILESO=S(=O)(c1cc(F)ccc1N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2S2/c13-9-2-3-10(17-4-1-6-20-7-5-17)11(8-9)21(18,19)12(14,15)16/h2-3,8H,1,4-7H2
InChIKeyPWZDJQPUACVMCN-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.06
Rot. Bonds2

About 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane

4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane (PubChem CID 133283409) has the molecular formula C12H13F4NO2S2 and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane
PubChem CID133283409
Molecular FormulaC12H13F4NO2S2
Molecular Weight343.37 g/mol
Exact Mass343.03
IUPAC Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane
SMILESO=S(=O)(c1cc(F)ccc1N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2S2/c13-9-2-3-10(17-4-1-6-20-7-5-17)11(8-9)21(18,19)12(14,15)16/h2-3,8H,1,4-7H2
InChIKeyPWZDJQPUACVMCN-UHFFFAOYSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]methanol
CID 95697257
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-pyrrolidin-1-ylpiperidine
CID 133283522
1-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperazine
CID 133283739
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-4-pyrazol-1-ylpiperidine
CID 133284456
N-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]-N-methylacetamide
CID 133284294
4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
CID 61419199
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-4-methylpiperidin-3-ol
CID 133446523
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
5-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 133283907
3-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]-5-methyl-1,2,4-oxadiazole
CID 133284808
4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine
CID 102563444
N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 61419095

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane (CID 133283409) is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane is O=S(=O)(c1cc(F)ccc1N1CCCSCC1)C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane?
The InChIKey is PWZDJQPUACVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S2/c13-9-2-3-10(17-4-1-6-20-7-5-17)11(8-9)21(18,19)12(14,15)16/h2-3,8H,1,4-7H2.
What are the key properties of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane?
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane has a molecular weight of 343.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane is sourced from PubChem (CID 133283409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).