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

C16H22ClF2NO3 — CID 86632366

IUPACtert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)CC(F)F
InChIInChI=1S/C16H22ClF2NO3/c1-16(2,3)23-15(22)20(9-14(18)19)7-6-11-4-5-13(17)12(8-11)10-21/h4-5,8,14,21H,6-7,9-10H2,1-3H3
InChIKeyFPFRQTHMFUTCRD-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.88
Rot. Bonds6

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

tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 86632366) has the molecular formula C16H22ClF2NO3 and a molecular weight of 349.81 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
PubChem CID86632366
Molecular FormulaC16H22ClF2NO3
Molecular Weight349.81 g/mol
Exact Mass349.13
IUPAC Nametert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)CC(F)F
InChIInChI=1S/C16H22ClF2NO3/c1-16(2,3)23-15(22)20(9-14(18)19)7-6-11-4-5-13(17)12(8-11)10-21/h4-5,8,14,21H,6-7,9-10H2,1-3H3
InChIKeyFPFRQTHMFUTCRD-UHFFFAOYSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-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

Related Compounds

1-[3-[(E)-2-(4-chlorophenyl)ethenyl]-5-(trifluoromethyl)phenyl]-2-(dibutylamino)ethanol
CID 90669380
Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 142080031
Methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 134990265
tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 162413288
Ethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 89106
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate
CID 19095602
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 19095605
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-methylpropan-1-one
CID 22975150
4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149797
4-[2-Chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 23149871
3-[4-Chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylic acid
CID 23149889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate (CID 86632366) is tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)CC(F)F.
What is the InChIKey of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is FPFRQTHMFUTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2NO3/c1-16(2,3)23-15(22)20(9-14(18)19)7-6-11-4-5-13(17)12(8-11)10-21/h4-5,8,14,21H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 349.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 86632366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).