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

C13H18F3NO3S — CID 62519404

IUPAC2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-3-12(4-2,9-18)17-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3
InChIKeyPTGJTAGWXXHHHQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.94
Rot. Bonds6

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

2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol (PubChem CID 62519404) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
PubChem CID62519404
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-3-12(4-2,9-18)17-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3
InChIKeyPTGJTAGWXXHHHQ-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 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol (CID 62519404) is 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol is CCC(CC)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
The InChIKey is PTGJTAGWXXHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-3-12(4-2,9-18)17-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,17-18H,3-4,9H2,1-2H3.
What are the key properties of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol?
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-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 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol is sourced from PubChem (CID 62519404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).