benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C11H9F6NO2 — CID 2836454

IUPACbenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H9F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19)
InChIKeyQOQHIWAMVMKKOO-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.41
Rot. Bonds3

About benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 2836454) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID2836454
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Namebenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H9F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19)
InChIKeyQOQHIWAMVMKKOO-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 2836454) is benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is O=C(NC(C(F)(F)F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is QOQHIWAMVMKKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19).
What are the key properties of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 301.19 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 2836454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).