N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

C11H14BrF3N2 — CID 54918575

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H14BrF3N2/c1-17(2)6-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKMXFCLSZQARZRJ-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.44
Rot. Bonds4

About N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 54918575) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.15 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID54918575
Molecular FormulaC11H14BrF3N2
Molecular Weight311.15 g/mol
Exact Mass310.03
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H14BrF3N2/c1-17(2)6-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKMXFCLSZQARZRJ-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
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N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
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N-(5-bromo-2-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 43555732
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
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1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
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N-(5-bromo-2-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 62914885
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (CID 54918575) is N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KMXFCLSZQARZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c1-17(2)6-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 311.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 54918575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).