1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine

C14H22BrFN2O2 — CID 60893474

IUPAC1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCN(CCOC)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2O2/c1-19-7-5-18(6-8-20-2)14(10-17)11-3-4-13(16)12(15)9-11/h3-4,9,14H,5-8,10,17H2,1-2H3
InChIKeyRBCPIQIGEXCDCG-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.18
Rot. Bonds9

About 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 60893474) has the molecular formula C14H22BrFN2O2 and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
PubChem CID60893474
Molecular FormulaC14H22BrFN2O2
Molecular Weight349.24 g/mol
Exact Mass348.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCN(CCOC)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2O2/c1-19-7-5-18(6-8-20-2)14(10-17)11-3-4-13(16)12(15)9-11/h3-4,9,14H,5-8,10,17H2,1-2H3
InChIKeyRBCPIQIGEXCDCG-UHFFFAOYSA-N
XLogP2.18
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine (CID 60893474) is 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine is COCCN(CCOC)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is RBCPIQIGEXCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2O2/c1-19-7-5-18(6-8-20-2)14(10-17)11-3-4-13(16)12(15)9-11/h3-4,9,14H,5-8,10,17H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 349.24 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 60893474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).