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

C14H18F3NO3S — CID 75471433

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H18F3NO3S/c1-9(18-8-11-3-2-6-22(11,19)20)12-5-4-10(15)7-13(12)21-14(16)17/h4-5,7,9,11,14,18H,2-3,6,8H2,1H3
InChIKeyDAUUFQSVUUHSHJ-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.65
Rot. Bonds6

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

1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (PubChem CID 75471433) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
PubChem CID75471433
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H18F3NO3S/c1-9(18-8-11-3-2-6-22(11,19)20)12-5-4-10(15)7-13(12)21-14(16)17/h4-5,7,9,11,14,18H,2-3,6,8H2,1H3
InChIKeyDAUUFQSVUUHSHJ-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 218556
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CID 44602031
2-benzylsulfonyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 977364
2-(2-Methoxyphenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 664712
N-[(2-methoxyphenyl)methyl]-2-(2-phenylethylamino)ethanesulfonamide
CID 45479965
2-(cyclohexylamino)-N-[(2-methoxyphenyl)methyl]ethanesulfonamide
CID 45479975
N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide
CID 45479986
N-[(4-methoxyphenyl)methyl]thiolan-3-amine
CID 3850080
(2,3-Dimethoxybenzyl)tetrahydro-3-thienylamine
CID 24102687
N-(1,1-dioxothiolan-3-yl)-9H-xanthen-9-amine
CID 44273791
N-benzyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (CID 75471433) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is CC(NCC1CCCS1(=O)=O)c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The InChIKey is DAUUFQSVUUHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-9(18-8-11-3-2-6-22(11,19)20)12-5-4-10(15)7-13(12)21-14(16)17/h4-5,7,9,11,14,18H,2-3,6,8H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine has a molecular weight of 337.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 75471433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).