(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid

C13H19F2NO2S — CID 58692031

IUPAC(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC[C@H](F)CS(=O)O
InChIInChI=1S/C13H19F2NO2S/c1-13(2,16-8-12(15)9-19(17)18)7-10-3-5-11(14)6-4-10/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyAROAWRSNMODXAR-LBPRGKRZSA-N
MW291.36 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid

(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid (PubChem CID 58692031) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid
PubChem CID58692031
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC[C@H](F)CS(=O)O
InChIInChI=1S/C13H19F2NO2S/c1-13(2,16-8-12(15)9-19(17)18)7-10-3-5-11(14)6-4-10/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyAROAWRSNMODXAR-LBPRGKRZSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.30
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

2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid
CID 58691941
N-[2-fluoro-3-(4-fluorophenyl)propyl]-2-methylpropan-2-amine
CID 107446735
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
CID 66788900
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
3-(4-fluorophenyl)-2,2-dimethylpropanal
CID 12814764
2-aminopropanal;1-(4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 163242539
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
1,1-difluoro-3-[2-(4-fluorophenyl)propan-2-ylamino]propane-1-sulfinic acid
CID 58691920
3-(4-fluorophenyl)-2-methyl-2-(2,2,2-trifluoroethylamino)propanamide
CID 114831963
4-bromo-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]benzamide
CID 11291032
1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid?
The IUPAC name of (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid (CID 58692031) is (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid.
What is the SMILES notation for (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid?
The canonical SMILES for (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid is CC(C)(Cc1ccc(F)cc1)NC[C@H](F)CS(=O)O.
What is the InChIKey of (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid?
The InChIKey is AROAWRSNMODXAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-13(2,16-8-12(15)9-19(17)18)7-10-3-5-11(14)6-4-10/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid?
(2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid has a molecular weight of 291.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 58692031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).