5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene

C9H11F2N2O2S- — CID 70968205

IUPAC5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene
SMILESC[C@@H](N)c1cc(F)c(CNS(=O)[O-])c(F)c1
InChIInChI=1S/C9H12F2N2O2S/c1-5(12)6-2-8(10)7(9(11)3-6)4-13-16(14)15/h2-3,5,13H,4,12H2,1H3,(H,14,15)/p-1/t5-/m1/s1
InChIKeyWCUNBMNHGOFINU-RXMQYKEDSA-M
MW249.26 g/mol
LogP0.87
Rot. Bonds4

About 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene

5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene (PubChem CID 70968205) has the molecular formula C9H11F2N2O2S- and a molecular weight of 249.26 g/mol. Its IUPAC name is 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene
PubChem CID70968205
Molecular FormulaC9H11F2N2O2S-
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Name5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene
SMILESC[C@@H](N)c1cc(F)c(CNS(=O)[O-])c(F)c1
InChIInChI=1S/C9H12F2N2O2S/c1-5(12)6-2-8(10)7(9(11)3-6)4-13-16(14)15/h2-3,5,13H,4,12H2,1H3,(H,14,15)/p-1/t5-/m1/s1
InChIKeyWCUNBMNHGOFINU-RXMQYKEDSA-M
XLogP0.87
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene
CID 70968206
4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene
CID 70968125
1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene
CID 118932822
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride
CID 131637134
(1R)-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 125466549
CID 68539443
CID 68539443
1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene
CID 66978050
1-(4-bromo-3-fluoro-5-methylphenyl)ethanamine
CID 129130079
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
1-(3,5-dibromophenyl)ethanamine
CID 23147757
1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
CID 87426896

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene (CID 70968205) is 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene is C[C@@H](N)c1cc(F)c(CNS(=O)[O-])c(F)c1.
What is the InChIKey of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene?
The InChIKey is WCUNBMNHGOFINU-RXMQYKEDSA-M. The full InChI is InChI=1S/C9H12F2N2O2S/c1-5(12)6-2-8(10)7(9(11)3-6)4-13-16(14)15/h2-3,5,13H,4,12H2,1H3,(H,14,15)/p-1/t5-/m1/s1.
What are the key properties of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene?
5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene has a molecular weight of 249.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 70968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).