1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol

C12H16F3NO3S — CID 115911626

IUPAC1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H16F3NO3S/c1-20(18,19)6-2-3-11(17)9-7-8(12(13,14)15)4-5-10(9)16/h4-5,7,11,17H,2-3,6,16H2,1H3
InChIKeyXLMOOAVZVHVMHI-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.15
Rot. Bonds5

About 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol

1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol (PubChem CID 115911626) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol
PubChem CID115911626
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H16F3NO3S/c1-20(18,19)6-2-3-11(17)9-7-8(12(13,14)15)4-5-10(9)16/h4-5,7,11,17H,2-3,6,16H2,1H3
InChIKeyXLMOOAVZVHVMHI-UHFFFAOYSA-N
XLogP2.15
TPSA80.39 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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(trifluoromethyl)phenyl]-2-(2-fluorophenyl)ethanol
CID 115911628
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 115820554
1-[2-amino-5-(trifluoromethyl)phenyl]-2-(4-iodophenyl)ethanol
CID 115911644
4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
CID 105113529
2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
CID 106987905
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
2-(1-hydrazinylpentyl)-4-(trifluoromethyl)aniline
CID 105264836
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990
[2-amino-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methanol
CID 115911656

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol (CID 115911626) is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCC(O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol?
The InChIKey is XLMOOAVZVHVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-20(18,19)6-2-3-11(17)9-7-8(12(13,14)15)4-5-10(9)16/h4-5,7,11,17H,2-3,6,16H2,1H3.
What are the key properties of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol?
1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol has a molecular weight of 311.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115911626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).