3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride

C15H16Cl3F3N2O — CID 22489937

IUPAC3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride
SMILESCl.Cl.NCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1ccccn1
InChIInChI=1S/C15H14ClF3N2O.2ClH/c16-11-5-4-10(15(17,18)19)9-14(11)22-13(6-7-20)12-3-1-2-8-21-12;;/h1-5,8-9,13H,6-7,20H2;2*1H
InChIKeyJBGMYFDKCRRGED-UHFFFAOYSA-N
MW403.66 g/mol
LogP5.07
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride

3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride (PubChem CID 22489937) has the molecular formula C15H16Cl3F3N2O and a molecular weight of 403.66 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride
PubChem CID22489937
Molecular FormulaC15H16Cl3F3N2O
Molecular Weight403.66 g/mol
Exact Mass402.03
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride
SMILESCl.Cl.NCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1ccccn1
InChIInChI=1S/C15H14ClF3N2O.2ClH/c16-11-5-4-10(15(17,18)19)9-14(11)22-13(6-7-20)12-3-1-2-8-21-12;;/h1-5,8-9,13H,6-7,20H2;2*1H
InChIKeyJBGMYFDKCRRGED-UHFFFAOYSA-N
XLogP5.07
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride (CID 22489937) is 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride is Cl.Cl.NCCC(Oc1cc(C(F)(F)F)ccc1Cl)c1ccccn1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride?
The InChIKey is JBGMYFDKCRRGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O.2ClH/c16-11-5-4-10(15(17,18)19)9-14(11)22-13(6-7-20)12-3-1-2-8-21-12;;/h1-5,8-9,13H,6-7,20H2;2*1H.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride?
3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride has a molecular weight of 403.66 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenoxy]-3-pyridin-2-ylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 22489937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).