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

C9H12F2N2O2S — CID 70968206

IUPAC5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)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)/t5-/m1/s1
InChIKeyWCUNBMNHGOFINU-RXMQYKEDSA-N
MW250.27 g/mol
LogP1.21
Rot. Bonds4

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

5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene (PubChem CID 70968206) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene
PubChem CID70968206
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC Name5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)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)/t5-/m1/s1
InChIKeyWCUNBMNHGOFINU-RXMQYKEDSA-N
XLogP1.21
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinatoamino)methyl]benzene
CID 70968205
1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene
CID 66978050
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
5-(1-aminoethyl)benzene-1,2,3-triol
CID 55295720
1-(4-bromo-3-fluoro-5-methylphenyl)ethanamine
CID 129130079
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
CID 174417631
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
CID 117308789

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene?
The IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene (CID 70968206) is 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)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-[(sulfinoamino)methyl]benzene?
The InChIKey is WCUNBMNHGOFINU-RXMQYKEDSA-N. 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)/t5-/m1/s1.
What are the key properties of 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene?
5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene has a molecular weight of 250.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 70968206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).