N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine

C16H15BrF3N — CID 68614022

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
SMILESFC(F)(F)c1ccc(Br)c(CNCCc2ccccc2)c1
InChIInChI=1S/C16H15BrF3N/c17-15-7-6-14(16(18,19)20)10-13(15)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2
InChIKeyQZORNXRUXJBLGO-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.80
Rot. Bonds5

About N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine

N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine (PubChem CID 68614022) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
PubChem CID68614022
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
SMILESFC(F)(F)c1ccc(Br)c(CNCCc2ccccc2)c1
InChIInChI=1S/C16H15BrF3N/c17-15-7-6-14(16(18,19)20)10-13(15)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2
InChIKeyQZORNXRUXJBLGO-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834406
N-(4-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834418
N-benzyl-1-(4-bromophenyl)methanamine
CID 3876431
N,N-Bis(4-bromobenzyl)amine
CID 10601487
N-(4-bromobenzyl)prop-2-en-1-amine
CID 4717878
trans-(1S,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145981420
trans-(1S,2R)-N-[(4-bromophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145987759
trans-(1S,2R)-N-[(2-bromophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145994210
N-(4-bromobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 1825359
4-Bromo-3-(trifluoromethyl)benzylamine
CID 45933703
N-(4-bromobenzyl)-N-[2-(2-methylphenyl)ethyl]amine
CID 1825357
(R)-1-(4-bromophenyl)-2-(2,5-difluorophenyl)ethanamine
CID 44561008

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine (CID 68614022) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine is FC(F)(F)c1ccc(Br)c(CNCCc2ccccc2)c1.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The InChIKey is QZORNXRUXJBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c17-15-7-6-14(16(18,19)20)10-13(15)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine has a molecular weight of 358.20 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 68614022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).