N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine

C14H19F2NO3S — CID 43679916

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1ccccc1OC(F)F
InChIInChI=1S/C14H19F2NO3S/c1-10(17-14(2)7-8-21(18,19)9-14)11-5-3-4-6-12(11)20-13(15)16/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyKQHRULFYWNSSGZ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.52
Rot. Bonds5

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679916) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679916
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1ccccc1OC(F)F
InChIInChI=1S/C14H19F2NO3S/c1-10(17-14(2)7-8-21(18,19)9-14)11-5-3-4-6-12(11)20-13(15)16/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyKQHRULFYWNSSGZ-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679852
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210355
3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338214
3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43780150
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107705503
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79860740
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methoxypropanamide
CID 112685807
3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43679681
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-N,4-dimethylpiperidin-4-amine
CID 115304160
[1-[[1-[2-(difluoromethoxy)phenyl]ethylamino]methyl]cyclopropyl]methanol
CID 81344008
N-[1-[2-(difluoromethoxy)phenyl]ethyl]cyclopent-3-en-1-amine
CID 113262690
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]propanamide
CID 43709973

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43679916) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine is CC(NC1(C)CCS(=O)(=O)C1)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KQHRULFYWNSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-10(17-14(2)7-8-21(18,19)9-14)11-5-3-4-6-12(11)20-13(15)16/h3-6,10,13,17H,7-9H2,1-2H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 319.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).