tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid

C15H20F3NO3 — CID 67172688

IUPACtert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid
SMILESCc1cc(C(O)C(F)(F)F)cc(C)c1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20F3NO3/c1-8-6-10(12(20)15(16,17)18)7-9(2)11(8)19(13(21)22)14(3,4)5/h6-7,12,20H,1-5H3,(H,21,22)
InChIKeyQGNFKCCOYVTKOT-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid

tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid (PubChem CID 67172688) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid
PubChem CID67172688
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid
SMILESCc1cc(C(O)C(F)(F)F)cc(C)c1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20F3NO3/c1-8-6-10(12(20)15(16,17)18)7-9(2)11(8)19(13(21)22)14(3,4)5/h6-7,12,20H,1-5H3,(H,21,22)
InChIKeyQGNFKCCOYVTKOT-UHFFFAOYSA-N
XLogP4.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid (CID 67172688) is tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid is Cc1cc(C(O)C(F)(F)F)cc(C)c1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid?
The InChIKey is QGNFKCCOYVTKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-8-6-10(12(20)15(16,17)18)7-9(2)11(8)19(13(21)22)14(3,4)5/h6-7,12,20H,1-5H3,(H,21,22).
What are the key properties of tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid?
tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid is sourced from PubChem (CID 67172688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).