tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate

C12H22F3NO3 — CID 23290076

IUPACtert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-7(2)6-8(9(17)12(13,14)15)16-10(18)19-11(3,4)5/h7-9,17H,6H2,1-5H3,(H,16,18)
InChIKeyXNDPSNAWTZUWPQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate

tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate (PubChem CID 23290076) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate
PubChem CID23290076
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Nametert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-7(2)6-8(9(17)12(13,14)15)16-10(18)19-11(3,4)5/h7-9,17H,6H2,1-5H3,(H,16,18)
InChIKeyXNDPSNAWTZUWPQ-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate (CID 23290076) is tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate?
The InChIKey is XNDPSNAWTZUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-7(2)6-8(9(17)12(13,14)15)16-10(18)19-11(3,4)5/h7-9,17H,6H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate?
tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate has a molecular weight of 285.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1,1-trifluoro-2-hydroxy-5-methylhexan-3-yl)carbamate is sourced from PubChem (CID 23290076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).