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

C14H11F4N3O2 — CID 133371339

IUPACmethyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C14H11F4N3O2/c1-23-14(22)20-8-4-2-7(3-5-8)6-19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,6H2,1H3,(H,19,21)(H,20,22)
InChIKeyNSOMFAPXNUUPQY-UHFFFAOYSA-N
MW329.25 g/mol
LogP3.43
Rot. Bonds4

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

methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate (PubChem CID 133371339) has the molecular formula C14H11F4N3O2 and a molecular weight of 329.25 g/mol. Its IUPAC name is methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate
PubChem CID133371339
Molecular FormulaC14H11F4N3O2
Molecular Weight329.25 g/mol
Exact Mass329.08
IUPAC Namemethyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C14H11F4N3O2/c1-23-14(22)20-8-4-2-7(3-5-8)6-19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,6H2,1H3,(H,19,21)(H,20,22)
InChIKeyNSOMFAPXNUUPQY-UHFFFAOYSA-N
XLogP3.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 53.43
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]phenyl]carbamate
CID 133371506
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
2,3,5,6-tetrafluoro-N-[(4-methoxy-3-methylphenyl)methyl]pyridin-4-amine
CID 133372087
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate
CID 133317518
methyl N-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]carbamate
CID 113027448
methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 133317533
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
methyl N-[4-(furan-3-ylmethylamino)phenyl]carbamate
CID 55161652
methyl N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012316
methyl N-[4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 43730341
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate (CID 133371339) is methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate?
The InChIKey is NSOMFAPXNUUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O2/c1-23-14(22)20-8-4-2-7(3-5-8)6-19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,6H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]carbamate has a molecular weight of 329.25 g/mol, XLogP of 3.43, 4 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]methyl]phenyl]carbamate is sourced from PubChem (CID 133371339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).