1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine

C14H19F2NO3S — CID 81043346

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3S/c1-10(17-9-13-3-2-8-21(13,18)19)11-4-6-12(7-5-11)20-14(15)16/h4-7,10,13-14,17H,2-3,8-9H2,1H3
InChIKeyDFBUZHSZSSVEAQ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine

1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (PubChem CID 81043346) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
PubChem CID81043346
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3S/c1-10(17-9-13-3-2-8-21(13,18)19)11-4-6-12(7-5-11)20-14(15)16/h4-7,10,13-14,17H,2-3,8-9H2,1H3
InChIKeyDFBUZHSZSSVEAQ-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 97103592
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
[1-[[1-[4-(difluoromethoxy)phenyl]ethylamino]methyl]cyclopentyl]methanol
CID 115358503
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 97108387
1-[[1-[4-(difluoromethoxy)phenyl]ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (CID 81043346) is 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is CC(NCC1CCCS1(=O)=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The InChIKey is DFBUZHSZSSVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-10(17-9-13-3-2-8-21(13,18)19)11-4-6-12(7-5-11)20-14(15)16/h4-7,10,13-14,17H,2-3,8-9H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine has a molecular weight of 319.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 81043346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).