tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

C15H20F3NO3 — CID 118040933

IUPACtert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-10(9-20)11-6-4-5-7-12(11)15(16,17)18/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyQXXKHJXVOJFVDP-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 118040933) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID118040933
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-10(9-20)11-6-4-5-7-12(11)15(16,17)18/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyQXXKHJXVOJFVDP-UHFFFAOYSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 118040933) is tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is CC(C)(C)N(CC(CO)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is QXXKHJXVOJFVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-10(9-20)11-6-4-5-7-12(11)15(16,17)18/h4-7,10,20H,8-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 118040933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).