(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

C22H23ClF3NO — CID 67052600

IUPAC(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCC(NCC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H22F3NO.ClH/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(27)17-8-4-9-18(14-17)22(23,24)25;/h2-11,14-15,21,26-27H,12-13H2,1H3;1H/t15?,21-;/m1./s1
InChIKeyQGKUAXMYMOTWCP-TVZBJMCMSA-N
MW409.88 g/mol
LogP6.05
Rot. Bonds6

About (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 67052600) has the molecular formula C22H23ClF3NO and a molecular weight of 409.88 g/mol. Its IUPAC name is (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID67052600
Molecular FormulaC22H23ClF3NO
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCC(NCC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H22F3NO.ClH/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(27)17-8-4-9-18(14-17)22(23,24)25;/h2-11,14-15,21,26-27H,12-13H2,1H3;1H/t15?,21-;/m1./s1
InChIKeyQGKUAXMYMOTWCP-TVZBJMCMSA-N
XLogP6.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.88
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 67052600) is (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is CC(NCC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl.
What is the InChIKey of (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is QGKUAXMYMOTWCP-TVZBJMCMSA-N. The full InChI is InChI=1S/C22H22F3NO.ClH/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(27)17-8-4-9-18(14-17)22(23,24)25;/h2-11,14-15,21,26-27H,12-13H2,1H3;1H/t15?,21-;/m1./s1.
What are the key properties of (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 67052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).