1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine

C17H20BrFN2 — CID 81432197

IUPAC1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
SMILESCCN(c1ccc(C)cc1)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H20BrFN2/c1-3-21(14-7-4-12(2)5-8-14)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3
InChIKeyUBIIDKXEJLXELC-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 81432197) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
PubChem CID81432197
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
SMILESCCN(c1ccc(C)cc1)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H20BrFN2/c1-3-21(14-7-4-12(2)5-8-14)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3
InChIKeyUBIIDKXEJLXELC-UHFFFAOYSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-(4-fluoro-3-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 62121848
1-(4-bromophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63404268
1-(4-chlorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 62002195
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 81436639
1-(2,3-difluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63668426
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81436521
1-bromo-4-[bromo-(4-methylphenyl)methyl]-2-fluorobenzene
CID 63437045
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423
2-N-ethyl-3,3-dimethyl-2-N-(4-methylphenyl)butane-1,2-diamine
CID 62001435
N-ethyl-N-(4-fluorophenyl)-1-(furan-3-yl)ethane-1,2-diamine
CID 63208552
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine (CID 81432197) is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine is CCN(c1ccc(C)cc1)C(CN)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is UBIIDKXEJLXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-3-21(14-7-4-12(2)5-8-14)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 351.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 81432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).