3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol

C15H23F2NO3S — CID 111515879

IUPAC3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
SMILESCCC(CC)(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H23F2NO3S/c1-3-15(4-2,9-10-19)11-18-12-5-7-13(8-6-12)22(20,21)14(16)17/h5-8,14,18-19H,3-4,9-11H2,1-2H3
InChIKeyOAHDBYSVTSFKSN-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.28
Rot. Bonds9

About 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol

3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol (PubChem CID 111515879) has the molecular formula C15H23F2NO3S and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
PubChem CID111515879
Molecular FormulaC15H23F2NO3S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
SMILESCCC(CC)(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H23F2NO3S/c1-3-15(4-2,9-10-19)11-18-12-5-7-13(8-6-12)22(20,21)14(16)17/h5-8,14,18-19H,3-4,9-11H2,1-2H3
InChIKeyOAHDBYSVTSFKSN-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
CID 111515648
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
CID 64579141
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
CID 61262117
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol?
The IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol (CID 111515879) is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol.
What is the SMILES notation for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol?
The canonical SMILES for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol is CCC(CC)(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol?
The InChIKey is OAHDBYSVTSFKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO3S/c1-3-15(4-2,9-10-19)11-18-12-5-7-13(8-6-12)22(20,21)14(16)17/h5-8,14,18-19H,3-4,9-11H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol?
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol has a molecular weight of 335.42 g/mol, XLogP of 3.28, 9 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]-3-ethylpentan-1-ol is sourced from PubChem (CID 111515879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).