3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol

C13H19F2NO3S — CID 62060702

IUPAC3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO3S/c1-3-13(17,4-2)9-16-10-5-7-11(8-6-10)20(18,19)12(14)15/h5-8,12,16-17H,3-4,9H2,1-2H3
InChIKeyBFBPBVLQYJAKGA-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.65
Rot. Bonds7

About 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol

3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol (PubChem CID 62060702) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol
PubChem CID62060702
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO3S/c1-3-13(17,4-2)9-16-10-5-7-11(8-6-10)20(18,19)12(14)15/h5-8,12,16-17H,3-4,9H2,1-2H3
InChIKeyBFBPBVLQYJAKGA-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol (CID 62060702) is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
The InChIKey is BFBPBVLQYJAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-3-13(17,4-2)9-16-10-5-7-11(8-6-10)20(18,19)12(14)15/h5-8,12,16-17H,3-4,9H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol?
3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol has a molecular weight of 307.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]pentan-3-ol is sourced from PubChem (CID 62060702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).