3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol

C15H23F2NO3S — CID 111515648

IUPAC3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H23F2NO3S/c1-11(2)9-12(7-8-19)10-18-13-3-5-14(6-4-13)22(20,21)15(16)17/h3-6,11-12,15,18-19H,7-10H2,1-2H3
InChIKeyVHSUTBUNPOWMBE-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.14
Rot. Bonds9

About 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol

3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol (PubChem CID 111515648) has the molecular formula C15H23F2NO3S and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
PubChem CID111515648
Molecular FormulaC15H23F2NO3S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H23F2NO3S/c1-11(2)9-12(7-8-19)10-18-13-3-5-14(6-4-13)22(20,21)15(16)17/h3-6,11-12,15,18-19H,7-10H2,1-2H3
InChIKeyVHSUTBUNPOWMBE-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
CID 111515879
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
2-[4-(difluoromethylsulfonyl)anilino]-1-(4-fluorophenyl)ethanol
CID 51086768
2-N-cyclopropyl-1-N-[4-(difluoromethylsulfonyl)phenyl]-2-N-methylpropane-1,2-diamine
CID 103894507
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
2-[4-(difluoromethylsulfonyl)anilino]-1-pyridin-2-ylethanol
CID 75457516
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol?
The IUPAC name of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol (CID 111515648) is 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol.
What is the SMILES notation for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol?
The canonical SMILES for 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol is CC(C)CC(CCO)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol?
The InChIKey is VHSUTBUNPOWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO3S/c1-11(2)9-12(7-8-19)10-18-13-3-5-14(6-4-13)22(20,21)15(16)17/h3-6,11-12,15,18-19H,7-10H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol?
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol has a molecular weight of 335.42 g/mol, XLogP of 3.14, 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]-5-methylhexan-1-ol is sourced from PubChem (CID 111515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).