4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

C12H13F4NO2S2 — CID 107296767

IUPAC4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCC1CCSC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2S2/c13-9-1-2-10(17-6-8-3-4-20-7-8)11(5-9)21(18,19)12(14,15)16/h1-2,5,8,17H,3-4,6-7H2
InChIKeyJNTFKDMXZXCCFB-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.28
Rot. Bonds4

About 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 107296767) has the molecular formula C12H13F4NO2S2 and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID107296767
Molecular FormulaC12H13F4NO2S2
Molecular Weight343.37 g/mol
Exact Mass343.03
IUPAC Name4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCC1CCSC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2S2/c13-9-1-2-10(17-6-8-3-4-20-7-8)11(5-9)21(18,19)12(14,15)16/h1-2,5,8,17H,3-4,6-7H2
InChIKeyJNTFKDMXZXCCFB-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 115625279
tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
CID 107240887
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (CID 107296767) is 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1cc(F)ccc1NCC1CCSC1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is JNTFKDMXZXCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S2/c13-9-1-2-10(17-6-8-3-4-20-7-8)11(5-9)21(18,19)12(14,15)16/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 343.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 107296767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).