3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol

C11H13F4NO3S — CID 62868100

IUPAC3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
SMILESCC(CO)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c1-7(6-17)5-16-9-3-2-8(12)4-10(9)20(18,19)11(13,14)15/h2-4,7,16-17H,5-6H2,1H3
InChIKeyKBBZSBSBRHSNRL-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol

3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol (PubChem CID 62868100) has the molecular formula C11H13F4NO3S and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
PubChem CID62868100
Molecular FormulaC11H13F4NO3S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
SMILESCC(CO)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c1-7(6-17)5-16-9-3-2-8(12)4-10(9)20(18,19)11(13,14)15/h2-4,7,16-17H,5-6H2,1H3
InChIKeyKBBZSBSBRHSNRL-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 62891619
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethylacetamide
CID 62867932
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
CID 133283979
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
CID 133284331
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol (CID 62868100) is 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol is CC(CO)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol?
The InChIKey is KBBZSBSBRHSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3S/c1-7(6-17)5-16-9-3-2-8(12)4-10(9)20(18,19)11(13,14)15/h2-4,7,16-17H,5-6H2,1H3.
What are the key properties of 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol?
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol has a molecular weight of 315.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol is sourced from PubChem (CID 62868100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).