methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate

C13H9F4N3O2 — CID 133371506

IUPACmethyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C13H9F4N3O2/c1-22-13(21)19-7-4-2-6(3-5-7)18-10-8(14)11(16)20-12(17)9(10)15/h2-5H,1H3,(H,18,20)(H,19,21)
InChIKeyUPDAWFFSPHFARO-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.56
Rot. Bonds3

About methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate

methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate (PubChem CID 133371506) has the molecular formula C13H9F4N3O2 and a molecular weight of 315.23 g/mol. Its IUPAC name is methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate
PubChem CID133371506
Molecular FormulaC13H9F4N3O2
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Namemethyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C13H9F4N3O2/c1-22-13(21)19-7-4-2-6(3-5-7)18-10-8(14)11(16)20-12(17)9(10)15/h2-5H,1H3,(H,18,20)(H,19,21)
InChIKeyUPDAWFFSPHFARO-UHFFFAOYSA-N
XLogP3.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate
CID 133371339
methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate
CID 112990169
methyl N-(4-sulfanylphenyl)carbamate
CID 603048
methyl N-[4-(4-piperidin-1-ylanilino)phenyl]carbamate
CID 112988794
methyl N-[4-(quinolin-8-ylamino)phenyl]carbamate
CID 112989327
methyl N-[4-[(6-cyano-2-pyridinyl)amino]phenyl]carbamate
CID 133392173
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
methyl N-[4-(3,4,5-trimethoxyanilino)phenyl]carbamate
CID 112989491
methyl N-(3-fluoro-4-hydroxyphenyl)carbamate
CID 64780328
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate (CID 133371506) is methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate is COC(=O)Nc1ccc(Nc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate?
The InChIKey is UPDAWFFSPHFARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O2/c1-22-13(21)19-7-4-2-6(3-5-7)18-10-8(14)11(16)20-12(17)9(10)15/h2-5H,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate?
methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate has a molecular weight of 315.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate is sourced from PubChem (CID 133371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).