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

C12H15BrF3N — CID 74889405

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3N/c1-3-17(4-2)8-9-7-10(12(14,15)16)5-6-11(9)13/h5-7H,3-4,8H2,1-2H3
InChIKeyWSSUBYRJLHGPDZ-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.31
Rot. Bonds4

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

N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine (PubChem CID 74889405) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine
PubChem CID74889405
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3N/c1-3-17(4-2)8-9-7-10(12(14,15)16)5-6-11(9)13/h5-7H,3-4,8H2,1-2H3
InChIKeyWSSUBYRJLHGPDZ-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine (CID 74889405) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine?
The InChIKey is WSSUBYRJLHGPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-3-17(4-2)8-9-7-10(12(14,15)16)5-6-11(9)13/h5-7H,3-4,8H2,1-2H3.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine has a molecular weight of 310.16 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 74889405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).