tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate

C18H20F2N2O2 — CID 154715089

IUPACtert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1cnc(F)c(F)c1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)22-15(9-12-7-5-4-6-8-12)13-10-14(19)16(20)21-11-13/h4-8,10-11,15H,9H2,1-3H3,(H,22,23)
InChIKeyFCHIHEPSXURBPR-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate

tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate (PubChem CID 154715089) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate
PubChem CID154715089
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nametert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1cnc(F)c(F)c1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)22-15(9-12-7-5-4-6-8-12)13-10-14(19)16(20)21-11-13/h4-8,10-11,15H,9H2,1-3H3,(H,22,23)
InChIKeyFCHIHEPSXURBPR-UHFFFAOYSA-N
XLogP4.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tert-Butyl [(2s)-1-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)-3-Phenylpropan-2-Yl]carbamate
CID 91885509
5,5-Bis-(3-fluoro-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347348
(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 14347349
5,5-Bis-(4-fluoro-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347351
(2E)-5,5-bis(4-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 14347352
N-[4-(3,4-difluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 71811651
N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
CID 71811696
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060
N-[(4-fluorophenyl)(3-pyridinyl)methyl]acetamide
CID 4455335
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate (CID 154715089) is tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1cnc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate?
The InChIKey is FCHIHEPSXURBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)22-15(9-12-7-5-4-6-8-12)13-10-14(19)16(20)21-11-13/h4-8,10-11,15H,9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate?
tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate has a molecular weight of 334.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate is sourced from PubChem (CID 154715089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).