1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine

C16H15BrF3NO — CID 44568174

IUPAC1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO/c1-21(2)10-11-9-13(17)5-8-15(11)22-14-6-3-12(4-7-14)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyUNSWDCIYZPOJLJ-UHFFFAOYSA-N
MW374.20 g/mol
LogP5.32
Rot. Bonds4

About 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine

1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine (PubChem CID 44568174) has the molecular formula C16H15BrF3NO and a molecular weight of 374.20 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine
PubChem CID44568174
Molecular FormulaC16H15BrF3NO
Molecular Weight374.20 g/mol
Exact Mass373.03
IUPAC Name1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO/c1-21(2)10-11-9-13(17)5-8-15(11)22-14-6-3-12(4-7-14)16(18,19)20/h3-9H,10H2,1-2H3
InChIKeyUNSWDCIYZPOJLJ-UHFFFAOYSA-N
XLogP5.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.20
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine (CID 44568174) is 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine?
The InChIKey is UNSWDCIYZPOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO/c1-21(2)10-11-9-13(17)5-8-15(11)22-14-6-3-12(4-7-14)16(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine?
1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine has a molecular weight of 374.20 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 44568174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).