tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate

C15H20ClF2NO3 — CID 86622950

IUPACtert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CO)c1)CC(F)F
InChIInChI=1S/C15H20ClF2NO3/c1-15(2,3)22-14(21)19(8-13(17)18)7-10-4-5-12(16)11(6-10)9-20/h4-6,13,20H,7-9H2,1-3H3
InChIKeyBDWNKDZLIZIKLD-UHFFFAOYSA-N
MW335.78 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 86622950) has the molecular formula C15H20ClF2NO3 and a molecular weight of 335.78 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
PubChem CID86622950
Molecular FormulaC15H20ClF2NO3
Molecular Weight335.78 g/mol
Exact Mass335.11
IUPAC Nametert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CO)c1)CC(F)F
InChIInChI=1S/C15H20ClF2NO3/c1-15(2,3)22-14(21)19(8-13(17)18)7-10-4-5-12(16)11(6-10)9-20/h4-6,13,20H,7-9H2,1-3H3
InChIKeyBDWNKDZLIZIKLD-UHFFFAOYSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)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 tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate (CID 86622950) is tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CO)c1)CC(F)F.
What is the InChIKey of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is BDWNKDZLIZIKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2NO3/c1-15(2,3)22-14(21)19(8-13(17)18)7-10-4-5-12(16)11(6-10)9-20/h4-6,13,20H,7-9H2,1-3H3.
What are the key properties of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 335.78 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 86622950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).