N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine

C12H16BrF3N2 — CID 65483236

IUPACN'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H16BrF3N2/c1-2-17-6-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyCGZIQDHQDLDRNE-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.88
Rot. Bonds6

About N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine

N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine (PubChem CID 65483236) has the molecular formula C12H16BrF3N2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
PubChem CID65483236
Molecular FormulaC12H16BrF3N2
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC NameN'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H16BrF3N2/c1-2-17-6-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyCGZIQDHQDLDRNE-UHFFFAOYSA-N
XLogP3.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
CID 60792367
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
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-ethylpropane-1,3-diamine?
The IUPAC name of N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine (CID 65483236) is N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine is CCNCCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine?
The InChIKey is CGZIQDHQDLDRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2/c1-2-17-6-3-7-18-11-5-4-9(13)8-10(11)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3.
What are the key properties of N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine?
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine has a molecular weight of 325.17 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 65483236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).