1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine

C16H11BrF6N2O2 — CID 86615393

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Br)c(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11BrF6N2O2/c17-14-2-1-13(25(26)27)5-10(14)8-24-7-9-3-11(15(18,19)20)6-12(4-9)16(21,22)23/h1-6,24H,7-8H2
InChIKeyOJUMYQUOPPCXPA-UHFFFAOYSA-N
MW457.17 g/mol
LogP5.68
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine (PubChem CID 86615393) has the molecular formula C16H11BrF6N2O2 and a molecular weight of 457.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine
PubChem CID86615393
Molecular FormulaC16H11BrF6N2O2
Molecular Weight457.17 g/mol
Exact Mass455.99
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Br)c(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11BrF6N2O2/c17-14-2-1-13(25(26)27)5-10(14)8-24-7-9-3-11(15(18,19)20)6-12(4-9)16(21,22)23/h1-6,24H,7-8H2
InChIKeyOJUMYQUOPPCXPA-UHFFFAOYSA-N
XLogP5.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.17
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5-nitrophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87121643
N-[(2-bromo-5-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 29275138
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248220
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine (CID 86615393) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(Br)c(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine?
The InChIKey is OJUMYQUOPPCXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6N2O2/c17-14-2-1-13(25(26)27)5-10(14)8-24-7-9-3-11(15(18,19)20)6-12(4-9)16(21,22)23/h1-6,24H,7-8H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine has a molecular weight of 457.17 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 86615393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).