4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol

C12H16F3NO3S — CID 115658301

IUPAC4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(O)CCN(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(17)7-8-16(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9,17H,7-8H2,1-2H3
InChIKeyCCVNCGFVRTVFPB-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.19
Rot. Bonds5

About 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol

4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol (PubChem CID 115658301) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol.

Molecular Properties

Compound Name4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
PubChem CID115658301
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(O)CCN(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(17)7-8-16(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9,17H,7-8H2,1-2H3
InChIKeyCCVNCGFVRTVFPB-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
CID 63225381
2-N-methyl-2-N-[2-(trifluoromethylsulfonyl)phenyl]propane-1,2-diamine
CID 104556660
4-[2-[(1R)-1-hydroxyethyl]-N-methylanilino]butan-2-ol
CID 104869306
1-(N-methyl-2-methylsulfonylanilino)propan-2-ol
CID 62335208
N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 97019594
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
N'-ethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 63765318
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 113499664

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The IUPAC name of 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol (CID 115658301) is 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol.
What is the SMILES notation for 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The canonical SMILES for 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol is CC(O)CCN(C)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
The InChIKey is CCVNCGFVRTVFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9(17)7-8-16(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol?
4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol has a molecular weight of 311.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol is sourced from PubChem (CID 115658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).