(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine

C17H17BrF3NO — CID 137348199

IUPAC(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@@H](Oc1ccc(C(F)(F)F)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3/t15-/m1/s1
InChIKeyKZCOQBCCEHGWOG-OAHLLOKOSA-N
MW388.23 g/mol
LogP5.20
Rot. Bonds6

About (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine

(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 137348199) has the molecular formula C17H17BrF3NO and a molecular weight of 388.23 g/mol. Its IUPAC name is (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID137348199
Molecular FormulaC17H17BrF3NO
Molecular Weight388.23 g/mol
Exact Mass387.04
IUPAC Name(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@@H](Oc1ccc(C(F)(F)F)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3/t15-/m1/s1
InChIKeyKZCOQBCCEHGWOG-OAHLLOKOSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine (CID 137348199) is (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine is CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1Br)c1ccccc1.
What is the InChIKey of (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is KZCOQBCCEHGWOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 388.23 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 137348199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).