N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine

C13H17F2NO2S — CID 115526152

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2cccc(C(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c1-13(5-6-19(17,18)9-13)16-8-10-3-2-4-11(7-10)12(14)15/h2-4,7,12,16H,5-6,8-9H2,1H3
InChIKeyYGAIYWKMNLDXFW-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.29
Rot. Bonds4

About N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 115526152) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID115526152
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2cccc(C(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c1-13(5-6-19(17,18)9-13)16-8-10-3-2-4-11(7-10)12(14)15/h2-4,7,12,16H,5-6,8-9H2,1H3
InChIKeyYGAIYWKMNLDXFW-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43780150
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 18124406
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 115526152) is N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2cccc(C(F)F)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is YGAIYWKMNLDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-13(5-6-19(17,18)9-13)16-8-10-3-2-4-11(7-10)12(14)15/h2-4,7,12,16H,5-6,8-9H2,1H3.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 289.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115526152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).