3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol

C13H18F3NO3S — CID 62061351

IUPAC3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-3-12(18,4-2)9-17-10-7-5-6-8-11(10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3
InChIKeyGBCNUCAFPKYEQL-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.94
Rot. Bonds6

About 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol

3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol (PubChem CID 62061351) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol
PubChem CID62061351
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-3-12(18,4-2)9-17-10-7-5-6-8-11(10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3
InChIKeyGBCNUCAFPKYEQL-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol (CID 62061351) is 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol is CCC(O)(CC)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The InChIKey is GBCNUCAFPKYEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-3-12(18,4-2)9-17-10-7-5-6-8-11(10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3.
What are the key properties of 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol has a molecular weight of 325.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-3-ol is sourced from PubChem (CID 62061351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).