tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

C12H15ClF2N2O3 — CID 178041578

IUPACtert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)F
InChIInChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(19)17-10-7(8(18)9(14)15)6(13)4-5-16-10/h4-5,8-9,18H,1-3H3,(H,16,17,19)
InChIKeyUHXYOBUUVPLTHG-UHFFFAOYSA-N
MW308.71 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (PubChem CID 178041578) has the molecular formula C12H15ClF2N2O3 and a molecular weight of 308.71 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
PubChem CID178041578
Molecular FormulaC12H15ClF2N2O3
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Nametert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)F
InChIInChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(19)17-10-7(8(18)9(14)15)6(13)4-5-16-10/h4-5,8-9,18H,1-3H3,(H,16,17,19)
InChIKeyUHXYOBUUVPLTHG-UHFFFAOYSA-N
XLogP3.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]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-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (CID 178041578) is tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)F.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The InChIKey is UHXYOBUUVPLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O3/c1-12(2,3)20-11(19)17-10-7(8(18)9(14)15)6(13)4-5-16-10/h4-5,8-9,18H,1-3H3,(H,16,17,19).
What are the key properties of tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate has a molecular weight of 308.71 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).