N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine

C10H11F2NO2S — CID 165451308

IUPACN-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(NCc2cccc(F)c2F)C1
InChIInChI=1S/C10H11F2NO2S/c11-9-3-1-2-7(10(9)12)4-13-8-5-16(14,15)6-8/h1-3,8,13H,4-6H2
InChIKeyQHXRRVTYDHRZIH-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.85
Rot. Bonds3

About N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine

N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine (PubChem CID 165451308) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
PubChem CID165451308
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC NameN-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(NCc2cccc(F)c2F)C1
InChIInChI=1S/C10H11F2NO2S/c11-9-3-1-2-7(10(9)12)4-13-8-5-16(14,15)6-8/h1-3,8,13H,4-6H2
InChIKeyQHXRRVTYDHRZIH-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 43425026
N-[(2,3-difluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 63667562
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645
N-[(2,3-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 63669754
N-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
N-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-3-amine
CID 63667561
N-[(2,3-difluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 63277681
N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
CID 63969871
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(2-fluorophenyl)methyl]cyclopentanamine
CID 1080487

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine (CID 165451308) is N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine is O=S1(=O)CC(NCc2cccc(F)c2F)C1.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The InChIKey is QHXRRVTYDHRZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c11-9-3-1-2-7(10(9)12)4-13-8-5-16(14,15)6-8/h1-3,8,13H,4-6H2.
What are the key properties of N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine has a molecular weight of 247.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 165451308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).