N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine

C12H10BrF3N2O — CID 87555107

IUPACN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine
SMILESFc1cc(CN(CC(F)F)c2ccoc2)cnc1Br
InChIInChI=1S/C12H10BrF3N2O/c13-12-10(14)3-8(4-17-12)5-18(6-11(15)16)9-1-2-19-7-9/h1-4,7,11H,5-6H2
InChIKeyNFBXIYBDJUNGDP-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.85
Rot. Bonds5

About N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine

N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine (PubChem CID 87555107) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine.

Molecular Properties

Compound NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine
PubChem CID87555107
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine
SMILESFc1cc(CN(CC(F)F)c2ccoc2)cnc1Br
InChIInChI=1S/C12H10BrF3N2O/c13-12-10(14)3-8(4-17-12)5-18(6-11(15)16)9-1-2-19-7-9/h1-4,7,11H,5-6H2
InChIKeyNFBXIYBDJUNGDP-UHFFFAOYSA-N
XLogP3.85
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine?
The IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine (CID 87555107) is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine.
What is the SMILES notation for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine?
The canonical SMILES for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine is Fc1cc(CN(CC(F)F)c2ccoc2)cnc1Br.
What is the InChIKey of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine?
The InChIKey is NFBXIYBDJUNGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c13-12-10(14)3-8(4-17-12)5-18(6-11(15)16)9-1-2-19-7-9/h1-4,7,11H,5-6H2.
What are the key properties of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine?
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine has a molecular weight of 335.12 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)furan-3-amine is sourced from PubChem (CID 87555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).