tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate

C9H16F3NO3 — CID 10610231

IUPACtert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(6(14)9(10,11)12)13-7(15)16-8(2,3)4/h5-6,14H,1-4H3,(H,13,15)
InChIKeyHIVJJBUFQGEXBV-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate

tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate (PubChem CID 10610231) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate
PubChem CID10610231
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Nametert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(6(14)9(10,11)12)13-7(15)16-8(2,3)4/h5-6,14H,1-4H3,(H,13,15)
InChIKeyHIVJJBUFQGEXBV-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate (CID 10610231) is tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate?
The InChIKey is HIVJJBUFQGEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-5(6(14)9(10,11)12)13-7(15)16-8(2,3)4/h5-6,14H,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate?
tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate has a molecular weight of 243.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate is sourced from PubChem (CID 10610231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).