3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol

C11H14ClF2NO3S — CID 104857472

IUPAC3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)CO
InChIInChI=1S/C11H14ClF2NO3S/c1-19(17,18)10-4-2-3-9(12)8(10)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3
InChIKeyRGOZGYQMHMMSCL-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.46
Rot. Bonds6

About 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol

3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 104857472) has the molecular formula C11H14ClF2NO3S and a molecular weight of 313.75 g/mol. Its IUPAC name is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID104857472
Molecular FormulaC11H14ClF2NO3S
Molecular Weight313.75 g/mol
Exact Mass313.04
IUPAC Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)CO
InChIInChI=1S/C11H14ClF2NO3S/c1-19(17,18)10-4-2-3-9(12)8(10)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3
InChIKeyRGOZGYQMHMMSCL-UHFFFAOYSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol (CID 104857472) is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol is CS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)CO.
What is the InChIKey of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is RGOZGYQMHMMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO3S/c1-19(17,18)10-4-2-3-9(12)8(10)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3.
What are the key properties of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol?
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 313.75 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104857472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).