1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

C14H19ClFNO2S — CID 103043029

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1ccc(F)c(Cl)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-12(7-11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)8-10/h2-3,8,11-12,17H,4-7,9H2,1H3
InChIKeyDZZLSESXTKGKBH-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.43
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (PubChem CID 103043029) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
PubChem CID103043029
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1ccc(F)c(Cl)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-12(7-11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)8-10/h2-3,8,11-12,17H,4-7,9H2,1H3
InChIKeyDZZLSESXTKGKBH-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(3-chloro-4-fluorophenyl)-N-methylpentan-2-amine
CID 103039854
1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
CID 105114914
1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105181281
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 103039975
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (CID 103043029) is 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is CNC(Cc1ccc(F)c(Cl)c1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The InChIKey is DZZLSESXTKGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-17-12(7-11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)8-10/h2-3,8,11-12,17H,4-7,9H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine has a molecular weight of 319.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 103043029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).