2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid

C11H17F2NO2S — CID 141149021

IUPAC2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
SMILESC[C@]1(CNCC(F)(F)CS(=O)O)C=CC=CC1
InChIInChI=1S/C11H17F2NO2S/c1-10(5-3-2-4-6-10)7-14-8-11(12,13)9-17(15)16/h2-5,14H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCDJGXHMOHNFOAC-JTQLQIEISA-N
MW265.32 g/mol
LogP1.96
Rot. Bonds6

About 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid

2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid (PubChem CID 141149021) has the molecular formula C11H17F2NO2S and a molecular weight of 265.32 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
PubChem CID141149021
Molecular FormulaC11H17F2NO2S
Molecular Weight265.32 g/mol
Exact Mass265.09
IUPAC Name2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
SMILESC[C@]1(CNCC(F)(F)CS(=O)O)C=CC=CC1
InChIInChI=1S/C11H17F2NO2S/c1-10(5-3-2-4-6-10)7-14-8-11(12,13)9-17(15)16/h2-5,14H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCDJGXHMOHNFOAC-JTQLQIEISA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid?
The IUPAC name of 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid (CID 141149021) is 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid.
What is the SMILES notation for 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid?
The canonical SMILES for 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid is C[C@]1(CNCC(F)(F)CS(=O)O)C=CC=CC1.
What is the InChIKey of 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid?
The InChIKey is CDJGXHMOHNFOAC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17F2NO2S/c1-10(5-3-2-4-6-10)7-14-8-11(12,13)9-17(15)16/h2-5,14H,6-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid?
2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid has a molecular weight of 265.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid is sourced from PubChem (CID 141149021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).