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

C14H20BrF3N2 — CID 107332770

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H20BrF3N2/c1-3-20(4-2)8-7-19-10-11-5-6-12(15)9-13(11)14(16,17)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyOFHVOPPDHHNLIB-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.90
Rot. Bonds7

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

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 107332770) has the molecular formula C14H20BrF3N2 and a molecular weight of 353.23 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID107332770
Molecular FormulaC14H20BrF3N2
Molecular Weight353.23 g/mol
Exact Mass352.08
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H20BrF3N2/c1-3-20(4-2)8-7-19-10-11-5-6-12(15)9-13(11)14(16,17)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyOFHVOPPDHHNLIB-UHFFFAOYSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
2-[4-bromo-2-[[2-(diethylamino)ethylamino]methyl]phenoxy]acetamide
CID 17053825
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 82973754
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
CID 106795932
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62556567

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 107332770) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is OFHVOPPDHHNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2/c1-3-20(4-2)8-7-19-10-11-5-6-12(15)9-13(11)14(16,17)18/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 353.23 g/mol, XLogP of 3.90, 7 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]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 107332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).