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

C13H20BrFN2 — CID 115346335

IUPAC4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESCNC(CCN(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,6-8H2,1-3H3
InChIKeyVZYADJFNZOWFOL-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.67
Rot. Bonds6

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

4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine (PubChem CID 115346335) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
PubChem CID115346335
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESCNC(CCN(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,6-8H2,1-3H3
InChIKeyVZYADJFNZOWFOL-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
CID 79093587
4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291269
1-(4-bromo-2-fluorophenyl)-N-methyldecan-2-amine
CID 115844394
1-(4-bromo-2-fluorophenyl)-N-methylnonan-2-amine
CID 115844762
4-(5-bromo-2-methoxyphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346330
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
1-(4-bromo-2-fluorophenyl)-N-methyl-5-phenylpentan-2-amine
CID 105137092
4-(4-bromophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346323
4-(2,3-difluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291249
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115844482
1,2-bis(4-bromo-2-fluorophenyl)-N-methylethanamine
CID 114906489
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine (CID 115346335) is 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine is CNC(CCN(C)C)Cc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The InChIKey is VZYADJFNZOWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,6-8H2,1-3H3.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine is sourced from PubChem (CID 115346335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).