1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol

C14H21F2NO3S — CID 66178235

IUPAC1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
SMILESCC(C)CC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO3S/c1-10(2)8-14(3,18)9-17-11-4-6-12(7-5-11)21(19,20)13(15)16/h4-7,10,13,17-18H,8-9H2,1-3H3
InChIKeyYSBKZJBCDYVYAP-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.89
Rot. Bonds7

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

1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol (PubChem CID 66178235) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
PubChem CID66178235
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
SMILESCC(C)CC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO3S/c1-10(2)8-14(3,18)9-17-11-4-6-12(7-5-11)21(19,20)13(15)16/h4-7,10,13,17-18H,8-9H2,1-3H3
InChIKeyYSBKZJBCDYVYAP-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
CID 111515879
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
CID 111515648
3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66178938
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
2-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 80640880
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66180002

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol (CID 66178235) is 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol is CC(C)CC(C)(O)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol?
The InChIKey is YSBKZJBCDYVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-10(2)8-14(3,18)9-17-11-4-6-12(7-5-11)21(19,20)13(15)16/h4-7,10,13,17-18H,8-9H2,1-3H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol?
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol has a molecular weight of 321.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 66178235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).