3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine

C14H19ClFNO2S — CID 62528437

IUPAC3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
SMILESCNCC(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-8-11(10-5-6-20(18,19)9-10)7-12-13(15)3-2-4-14(12)16/h2-4,10-11,17H,5-9H2,1H3
InChIKeyCTRPWKHWBHYVRD-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.29
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine

3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine (PubChem CID 62528437) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
PubChem CID62528437
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
SMILESCNCC(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-8-11(10-5-6-20(18,19)9-10)7-12-13(15)3-2-4-14(12)16/h2-4,10-11,17H,5-9H2,1H3
InChIKeyCTRPWKHWBHYVRD-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 79448612
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
CID 62528237
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid
CID 82089060
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine (CID 62528437) is 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine is CNCC(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The InChIKey is CTRPWKHWBHYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-17-8-11(10-5-6-20(18,19)9-10)7-12-13(15)3-2-4-14(12)16/h2-4,10-11,17H,5-9H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine has a molecular weight of 319.83 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 62528437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).