3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C18H19BrF3NO — CID 23198549

IUPAC3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H19BrF3NO/c1-23(2)11-10-17(13-4-3-5-15(19)12-13)24-16-8-6-14(7-9-16)18(20,21)22/h3-9,12,17H,10-11H2,1-2H3
InChIKeyPSEPUKVAHJYBNE-UHFFFAOYSA-N
MW402.25 g/mol
LogP5.54
Rot. Bonds6

About 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 23198549) has the molecular formula C18H19BrF3NO and a molecular weight of 402.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID23198549
Molecular FormulaC18H19BrF3NO
Molecular Weight402.25 g/mol
Exact Mass401.06
IUPAC Name3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H19BrF3NO/c1-23(2)11-10-17(13-4-3-5-15(19)12-13)24-16-8-6-14(7-9-16)18(20,21)22/h3-9,12,17H,10-11H2,1-2H3
InChIKeyPSEPUKVAHJYBNE-UHFFFAOYSA-N
XLogP5.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 23198549) is 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is PSEPUKVAHJYBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO/c1-23(2)11-10-17(13-4-3-5-15(19)12-13)24-16-8-6-14(7-9-16)18(20,21)22/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 402.25 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N,N-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 23198549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).