N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C12H15ClFNO2S — CID 54898185

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-18(16,17)8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyJFGQWTGKAWXAIH-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.00
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 54898185) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID54898185
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-18(16,17)8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyJFGQWTGKAWXAIH-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 54898185) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is O=S1(=O)CCC(CNCc2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is JFGQWTGKAWXAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-18(16,17)8-9/h1-2,5,9,15H,3-4,6-8H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 291.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 54898185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).