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

C12H15ClFNO2S — CID 112651888

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2cccc(F)c2Cl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-12-10(2-1-3-11(12)14)7-15-6-9-4-5-18(16,17)8-9/h1-3,9,15H,4-8H2
InChIKeyBGLADHPFAPLWLW-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.00
Rot. Bonds4

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

N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 112651888) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID112651888
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCc2cccc(F)c2Cl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-12-10(2-1-3-11(12)14)7-15-6-9-4-5-18(16,17)8-9/h1-3,9,15H,4-8H2
InChIKeyBGLADHPFAPLWLW-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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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
3-[[(2-chloro-3-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147754
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
[2-[[(2-chloro-3-fluorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 112652136
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 90100839
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 115984641

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 112651888) is N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is O=S1(=O)CCC(CNCc2cccc(F)c2Cl)C1.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is BGLADHPFAPLWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-12-10(2-1-3-11(12)14)7-15-6-9-4-5-18(16,17)8-9/h1-3,9,15H,4-8H2.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(2-chloro-3-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-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 112651888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).