1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine

C13H18BrFN2O — CID 114059969

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCOC1)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-17(10-4-5-18-8-10)13(7-16)11-3-2-9(15)6-12(11)14/h2-3,6,10,13H,4-5,7-8,16H2,1H3
InChIKeyOWCWTFBGIFSJMN-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.31
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine

1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine (PubChem CID 114059969) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
PubChem CID114059969
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCOC1)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-17(10-4-5-18-8-10)13(7-16)11-3-2-9(15)6-12(11)14/h2-3,6,10,13H,4-5,7-8,16H2,1H3
InChIKeyOWCWTFBGIFSJMN-UHFFFAOYSA-N
XLogP2.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine (CID 114059969) is 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine is CN(C1CCOC1)C(CN)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine?
The InChIKey is OWCWTFBGIFSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-17(10-4-5-18-8-10)13(7-16)11-3-2-9(15)6-12(11)14/h2-3,6,10,13H,4-5,7-8,16H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine?
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine has a molecular weight of 317.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 114059969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).