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

C11H7F6NO2 — CID 2756662

IUPACbenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
SMILESO=C(N=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H7F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBKXNRESBGIPTGF-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.89
Rot. Bonds2

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

benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate (PubChem CID 2756662) has the molecular formula C11H7F6NO2 and a molecular weight of 299.17 g/mol. Its IUPAC name is benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
PubChem CID2756662
Molecular FormulaC11H7F6NO2
Molecular Weight299.17 g/mol
Exact Mass299.04
IUPAC Namebenzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
SMILESO=C(N=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C11H7F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBKXNRESBGIPTGF-UHFFFAOYSA-N
XLogP3.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The IUPAC name of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate (CID 2756662) is benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate.
What is the SMILES notation for benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The canonical SMILES for benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate is O=C(N=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
The InChIKey is BKXNRESBGIPTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO2/c12-10(13,14)8(11(15,16)17)18-9(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate?
benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate has a molecular weight of 299.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 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-ylidene)carbamate is sourced from PubChem (CID 2756662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).