1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol

C27H23F4NO — CID 22261590

IUPAC1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(c1ccc(F)cc1)C(Cc1ccc(C(F)(F)F)cc1)NCc1cccc2ccccc12
InChIInChI=1S/C27H23F4NO/c28-23-14-10-20(11-15-23)26(33)25(16-18-8-12-22(13-9-18)27(29,30)31)32-17-21-6-3-5-19-4-1-2-7-24(19)21/h1-15,25-26,32-33H,16-17H2
InChIKeyHHBBRJIGLQPUPM-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.43
Rot. Bonds7

About 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol

1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 22261590) has the molecular formula C27H23F4NO and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID22261590
Molecular FormulaC27H23F4NO
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(c1ccc(F)cc1)C(Cc1ccc(C(F)(F)F)cc1)NCc1cccc2ccccc12
InChIInChI=1S/C27H23F4NO/c28-23-14-10-20(11-15-23)26(33)25(16-18-8-12-22(13-9-18)27(29,30)31)32-17-21-6-3-5-19-4-1-2-7-24(19)21/h1-15,25-26,32-33H,16-17H2
InChIKeyHHBBRJIGLQPUPM-UHFFFAOYSA-N
XLogP6.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 22261590) is 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol is OC(c1ccc(F)cc1)C(Cc1ccc(C(F)(F)F)cc1)NCc1cccc2ccccc12.
What is the InChIKey of 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is HHBBRJIGLQPUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO/c28-23-14-10-20(11-15-23)26(33)25(16-18-8-12-22(13-9-18)27(29,30)31)32-17-21-6-3-5-19-4-1-2-7-24(19)21/h1-15,25-26,32-33H,16-17H2.
What are the key properties of 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 453.48 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(naphthalen-1-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 22261590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).