1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride

C11H12ClF6NO — CID 164616057

IUPAC1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride
SMILESCC(N)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11F6NO.ClH/c1-6(18)5-19-9-3-7(10(12,13)14)2-8(4-9)11(15,16)17;/h2-4,6H,5,18H2,1H3;1H
InChIKeyDQKLAGHEPPLQQL-UHFFFAOYSA-N
MW323.66 g/mol
LogP3.87
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride

1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride (PubChem CID 164616057) has the molecular formula C11H12ClF6NO and a molecular weight of 323.66 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride
PubChem CID164616057
Molecular FormulaC11H12ClF6NO
Molecular Weight323.66 g/mol
Exact Mass323.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride
SMILESCC(N)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H11F6NO.ClH/c1-6(18)5-19-9-3-7(10(12,13)14)2-8(4-9)11(15,16)17;/h2-4,6H,5,18H2,1H3;1H
InChIKeyDQKLAGHEPPLQQL-UHFFFAOYSA-N
XLogP3.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride (CID 164616057) is 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride is CC(N)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride?
The InChIKey is DQKLAGHEPPLQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO.ClH/c1-6(18)5-19-9-3-7(10(12,13)14)2-8(4-9)11(15,16)17;/h2-4,6H,5,18H2,1H3;1H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride?
1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride has a molecular weight of 323.66 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-amine;hydrochloride is sourced from PubChem (CID 164616057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).