3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine

C12H18BrFN2 — CID 79093587

IUPAC3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
SMILESCNC(Cc1ccc(Br)cc1F)CN(C)C
InChIInChI=1S/C12H18BrFN2/c1-15-11(8-16(2)3)6-9-4-5-10(13)7-12(9)14/h4-5,7,11,15H,6,8H2,1-3H3
InChIKeyOSTXYQCSESTWLH-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.28
Rot. Bonds5

About 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine

3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine (PubChem CID 79093587) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
PubChem CID79093587
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
SMILESCNC(Cc1ccc(Br)cc1F)CN(C)C
InChIInChI=1S/C12H18BrFN2/c1-15-11(8-16(2)3)6-9-4-5-10(13)7-12(9)14/h4-5,7,11,15H,6,8H2,1-3H3
InChIKeyOSTXYQCSESTWLH-UHFFFAOYSA-N
XLogP2.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346335
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
1-(4-bromo-2-fluorophenyl)-N-methyldecan-2-amine
CID 115844394
1-(4-bromo-2-fluorophenyl)-N-methylnonan-2-amine
CID 115844762
1-(4-bromo-2-fluorophenyl)-N-methyl-5-phenylpentan-2-amine
CID 105137092
1,2-bis(4-bromo-2-fluorophenyl)-N-methylethanamine
CID 114906489
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212
3-[(4-bromo-2-fluorophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 62914728
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 115844618
1-(4-bromo-2-fluorophenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715352
1-(4-bromo-2-fluorophenyl)-3-(3-chlorophenoxy)-N-methylpropan-2-amine
CID 105137093

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine (CID 79093587) is 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine is CNC(Cc1ccc(Br)cc1F)CN(C)C.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine?
The InChIKey is OSTXYQCSESTWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-15-11(8-16(2)3)6-9-4-5-10(13)7-12(9)14/h4-5,7,11,15H,6,8H2,1-3H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine?
3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine is sourced from PubChem (CID 79093587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).