3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol

C12H16F3NO3S — CID 79247376

IUPAC3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
SMILESCC(C)C(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-8(2)11(7-17)16-9-3-5-10(6-4-9)20(18,19)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3
InChIKeyUKLOMQSZAQPXMK-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.41
Rot. Bonds5

About 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol

3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol (PubChem CID 79247376) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
PubChem CID79247376
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
SMILESCC(C)C(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-8(2)11(7-17)16-9-3-5-10(6-4-9)20(18,19)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3
InChIKeyUKLOMQSZAQPXMK-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
CID 71846750
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
2-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 79254725
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The IUPAC name of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol (CID 79247376) is 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol is CC(C)C(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The InChIKey is UKLOMQSZAQPXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-8(2)11(7-17)16-9-3-5-10(6-4-9)20(18,19)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol has a molecular weight of 311.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol is sourced from PubChem (CID 79247376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).