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

C13H17ClFNO2 — CID 104704871

IUPAC1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2cccc(Cl)c2F)CCOC1
InChIInChI=1S/C13H17ClFNO2/c1-17-13(5-6-18-9-13)8-16-7-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3
InChIKeyJOLSHNFDHIRWSB-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.37
Rot. Bonds5

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

1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 104704871) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID104704871
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2cccc(Cl)c2F)CCOC1
InChIInChI=1S/C13H17ClFNO2/c1-17-13(5-6-18-9-13)8-16-7-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3
InChIKeyJOLSHNFDHIRWSB-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 102615943
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenol
CID 113443332
1-isoquinolin-5-yl-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704943
N-[(3-chloro-2-fluorophenyl)methyl]-3-methyloxolan-3-amine
CID 115768576
1-(1H-indol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705018
methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
CID 104721656
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
CID 104705112
1-(5-chloroquinolin-8-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705086
1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860
N-(2,6-dichlorophenyl)-2-[(3-methoxyoxolan-3-yl)methylamino]acetamide
CID 104760842
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
1-[3-(methoxymethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704964

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 104704871) is 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2cccc(Cl)c2F)CCOC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is JOLSHNFDHIRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-17-13(5-6-18-9-13)8-16-7-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 273.73 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 104704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).