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

C15H21ClFNO2S — CID 107897090

IUPAC3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(16)15(17)8-11/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3
InChIKeyUQOSPEUHWDIWKA-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.68
Rot. Bonds6

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

3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (PubChem CID 107897090) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
PubChem CID107897090
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(16)15(17)8-11/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3
InChIKeyUQOSPEUHWDIWKA-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62531048
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
3-(4-chloro-3-fluorophenyl)-2-cyclopentyl-N-propan-2-ylpropan-1-amine
CID 107897598

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (CID 107897090) is 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is CCNCC(Cc1ccc(Cl)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The InChIKey is UQOSPEUHWDIWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(16)15(17)8-11/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine has a molecular weight of 333.86 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 107897090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).