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

C13H18F3NO3S — CID 61247175

IUPAC4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol
SMILESCC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(2)7-10(8-18)17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,9-10,17-18H,7-8H2,1-2H3
InChIKeyUVVWTCDTXIJYSJ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.80
Rot. Bonds6

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

4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol (PubChem CID 61247175) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol
PubChem CID61247175
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol
SMILESCC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(2)7-10(8-18)17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,9-10,17-18H,7-8H2,1-2H3
InChIKeyUVVWTCDTXIJYSJ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol (CID 61247175) is 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol is CC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The InChIKey is UVVWTCDTXIJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(2)7-10(8-18)17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,9-10,17-18H,7-8H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol has a molecular weight of 325.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethylsulfonyl)anilino]pentan-1-ol is sourced from PubChem (CID 61247175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).