[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate

C21H24F3NO3 — CID 14727348

IUPAC[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate
SMILESCCC(O)(c1ccc(OC(=O)NC(C)(C)C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO3/c1-5-20(27,15-7-6-8-16(13-15)21(22,23)24)14-9-11-17(12-10-14)28-18(26)25-19(2,3)4/h6-13,27H,5H2,1-4H3,(H,25,26)
InChIKeyHCTLFVAPDUKQOI-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.24
Rot. Bonds4

About [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate

[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate (PubChem CID 14727348) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate
PubChem CID14727348
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate
SMILESCCC(O)(c1ccc(OC(=O)NC(C)(C)C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO3/c1-5-20(27,15-7-6-8-16(13-15)21(22,23)24)14-9-11-17(12-10-14)28-18(26)25-19(2,3)4/h6-13,27H,5H2,1-4H3,(H,25,26)
InChIKeyHCTLFVAPDUKQOI-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate (CID 14727348) is [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate is CCC(O)(c1ccc(OC(=O)NC(C)(C)C)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate?
The InChIKey is HCTLFVAPDUKQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-5-20(27,15-7-6-8-16(13-15)21(22,23)24)14-9-11-17(12-10-14)28-18(26)25-19(2,3)4/h6-13,27H,5H2,1-4H3,(H,25,26).
What are the key properties of [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate?
[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate has a molecular weight of 395.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 14727348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).