2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride

C18H18ClF3N2O — CID 54584872

IUPAC2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIInChI=1S/C18H17F3N2O.ClH/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22;/h2-8,11,16,23H,9-10H2,1H3;1H/t16-;/m1./s1
InChIKeyXKEZEUVEUQSKDY-PKLMIRHRSA-N
MW370.80 g/mol
LogP4.73
Rot. Bonds6

About 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride

2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 54584872) has the molecular formula C18H18ClF3N2O and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID54584872
Molecular FormulaC18H18ClF3N2O
Molecular Weight370.80 g/mol
Exact Mass370.11
IUPAC Name2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIInChI=1S/C18H17F3N2O.ClH/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22;/h2-8,11,16,23H,9-10H2,1H3;1H/t16-;/m1./s1
InChIKeyXKEZEUVEUQSKDY-PKLMIRHRSA-N
XLogP4.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride (CID 54584872) is 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride is CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl.
What is the InChIKey of 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is XKEZEUVEUQSKDY-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H17F3N2O.ClH/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22;/h2-8,11,16,23H,9-10H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride?
2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 54584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).