3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride

C17H18Cl2F3NO — CID 22489955

IUPAC3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCCC(Oc1cc(Cl)ccc1C(F)(F)F)c1ccccc1.Cl
InChIInChI=1S/C17H17ClF3NO.ClH/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-11-13(18)7-8-14(16)17(19,20)21;/h2-8,11,15,22H,9-10H2,1H3;1H
InChIKeyFEDGGTZDOWGCSH-UHFFFAOYSA-N
MW380.24 g/mol
LogP5.51
Rot. Bonds6

About 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride

3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride (PubChem CID 22489955) has the molecular formula C17H18Cl2F3NO and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
PubChem CID22489955
Molecular FormulaC17H18Cl2F3NO
Molecular Weight380.24 g/mol
Exact Mass379.07
IUPAC Name3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCCC(Oc1cc(Cl)ccc1C(F)(F)F)c1ccccc1.Cl
InChIInChI=1S/C17H17ClF3NO.ClH/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-11-13(18)7-8-14(16)17(19,20)21;/h2-8,11,15,22H,9-10H2,1H3;1H
InChIKeyFEDGGTZDOWGCSH-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride (CID 22489955) is 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride is CNCCC(Oc1cc(Cl)ccc1C(F)(F)F)c1ccccc1.Cl.
What is the InChIKey of 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is FEDGGTZDOWGCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO.ClH/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-11-13(18)7-8-14(16)17(19,20)21;/h2-8,11,15,22H,9-10H2,1H3;1H.
What are the key properties of 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride?
3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 380.24 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 22489955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).