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

C14H20BrFN2O — CID 43610904

IUPAC1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O/c1-18(11-4-6-19-7-5-11)14(9-17)10-2-3-13(16)12(15)8-10/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyMOJGFKCVZLYDMO-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.70
Rot. Bonds4

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

1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 43610904) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
PubChem CID43610904
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O/c1-18(11-4-6-19-7-5-11)14(9-17)10-2-3-13(16)12(15)8-10/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyMOJGFKCVZLYDMO-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (CID 43610904) is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is CN(C1CCOCC1)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is MOJGFKCVZLYDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-18(11-4-6-19-7-5-11)14(9-17)10-2-3-13(16)12(15)8-10/h2-3,8,11,14H,4-7,9,17H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 331.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 43610904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).