N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

C13H17ClFNO2S — CID 70786210

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1cc(F)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClFNO2S/c1-2-16(12-5-6-19(17,18)9-12)8-10-7-11(15)3-4-13(10)14/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyFFRVOQGXKRYEMX-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.49
Rot. Bonds4

About N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (PubChem CID 70786210) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
PubChem CID70786210
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1cc(F)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClFNO2S/c1-2-16(12-5-6-19(17,18)9-12)8-10-7-11(15)3-4-13(10)14/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyFFRVOQGXKRYEMX-UHFFFAOYSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (CID 70786210) is N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is CCN(Cc1cc(F)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The InChIKey is FFRVOQGXKRYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-2-16(12-5-6-19(17,18)9-12)8-10-7-11(15)3-4-13(10)14/h3-4,7,12H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine has a molecular weight of 305.80 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 70786210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).