tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate

C14H21F2NO3 — CID 175882442

IUPACtert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)C1=CC(F)(F)CC=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO3/c1-13(2,3)20-12(19)17(4)9-11(18)10-6-5-7-14(15,16)8-10/h5-6,8,11,18H,7,9H2,1-4H3
InChIKeyKRIIRKQKLAZIHI-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate

tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 175882442) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate
PubChem CID175882442
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Nametert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)C1=CC(F)(F)CC=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO3/c1-13(2,3)20-12(19)17(4)9-11(18)10-6-5-7-14(15,16)8-10/h5-6,8,11,18H,7,9H2,1-4H3
InChIKeyKRIIRKQKLAZIHI-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate 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 tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate (CID 175882442) is tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate is CN(CC(O)C1=CC(F)(F)CC=C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is KRIIRKQKLAZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-13(2,3)20-12(19)17(4)9-11(18)10-6-5-7-14(15,16)8-10/h5-6,8,11,18H,7,9H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 289.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,3-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 175882442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).