N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine

C13H11FN2O2 — CID 106194181

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
SMILESFc1cc(NCc2cccc3c2OCO3)ccn1
InChIInChI=1S/C13H11FN2O2/c14-12-6-10(4-5-15-12)16-7-9-2-1-3-11-13(9)18-8-17-11/h1-6H,7-8H2,(H,15,16)
InChIKeyPGDBRVXTUKMWPR-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.56
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine

N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine (PubChem CID 106194181) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
PubChem CID106194181
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
SMILESFc1cc(NCc2cccc3c2OCO3)ccn1
InChIInChI=1S/C13H11FN2O2/c14-12-6-10(4-5-15-12)16-7-9-2-1-3-11-13(9)18-8-17-11/h1-6H,7-8H2,(H,15,16)
InChIKeyPGDBRVXTUKMWPR-UHFFFAOYSA-N
XLogP2.56
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-4-ylmethylamino)pyridine-2-carboxamide
CID 61212473
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-6-fluoropyridin-3-amine
CID 103825808
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
CID 127031137
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine (CID 106194181) is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine is Fc1cc(NCc2cccc3c2OCO3)ccn1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine?
The InChIKey is PGDBRVXTUKMWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-12-6-10(4-5-15-12)16-7-9-2-1-3-11-13(9)18-8-17-11/h1-6H,7-8H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine?
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine has a molecular weight of 246.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine is sourced from PubChem (CID 106194181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).