2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol

C13H19F2NO3S — CID 61247321

IUPAC2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-9(2)7-10(8-17)16-11-5-3-4-6-12(11)20(18,19)13(14)15/h3-6,9-10,13,16-17H,7-8H2,1-2H3
InChIKeyUVVYGRTYEBMVIK-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.50
Rot. Bonds7

About 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol

2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol (PubChem CID 61247321) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol
PubChem CID61247321
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-9(2)7-10(8-17)16-11-5-3-4-6-12(11)20(18,19)13(14)15/h3-6,9-10,13,16-17H,7-8H2,1-2H3
InChIKeyUVVYGRTYEBMVIK-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol (CID 61247321) is 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol?
The InChIKey is UVVYGRTYEBMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-9(2)7-10(8-17)16-11-5-3-4-6-12(11)20(18,19)13(14)15/h3-6,9-10,13,16-17H,7-8H2,1-2H3.
What are the key properties of 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol?
2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol has a molecular weight of 307.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)anilino]-4-methylpentan-1-ol is sourced from PubChem (CID 61247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).