3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid

C12H15F2NO2S — CID 58691871

IUPAC3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C12H15F2NO2S/c13-12(14,8-18(16)17)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17)/t11-/m1/s1
InChIKeyRMBMIEBUNUDURE-LLVKDONJSA-N
MW275.32 g/mol
LogP2.12
Rot. Bonds5

About 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid

3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58691871) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid
PubChem CID58691871
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C12H15F2NO2S/c13-12(14,8-18(16)17)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17)/t11-/m1/s1
InChIKeyRMBMIEBUNUDURE-LLVKDONJSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-inden-1-amine
CID 24702173
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691898
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691972
2-(2,3-dihydro-1H-inden-1-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60702700
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid
CID 118861554
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
2-(2,3-dihydro-1H-inden-1-ylamino)-1-piperidin-1-ylethanone
CID 43411240
N-(2,3-dihydro-1H-inden-1-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78932004

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid (CID 58691871) is 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid is O=S(O)CC(F)(F)CN[C@@H]1CCc2ccccc21.
What is the InChIKey of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is RMBMIEBUNUDURE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-12(14,8-18(16)17)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid?
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 275.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).