tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate

C17H20FN3O2 — CID 107240932

IUPACtert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2ccncc2)c1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-13-4-5-14(18)15(10-13)20-11-12-6-8-19-9-7-12/h4-10,20H,11H2,1-3H3,(H,21,22)
InChIKeyKLWLBWXMQROFAD-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate (PubChem CID 107240932) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
PubChem CID107240932
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nametert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2ccncc2)c1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-13-4-5-14(18)15(10-13)20-11-12-6-8-19-9-7-12/h4-10,20H,11H2,1-3H3,(H,21,22)
InChIKeyKLWLBWXMQROFAD-UHFFFAOYSA-N
XLogP4.18
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
tert-butyl N-[4-fluoro-3-[(3-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107241015
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[2-fluoro-5-(pyrazin-2-ylmethylamino)phenyl]carbamate
CID 107240673
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate (CID 107240932) is tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NCc2ccncc2)c1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate?
The InChIKey is KLWLBWXMQROFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-13-4-5-14(18)15(10-13)20-11-12-6-8-19-9-7-12/h4-10,20H,11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate has a molecular weight of 317.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).