N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine

C13H12BrF2NO — CID 107539344

IUPACN-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H12BrF2NO/c1-2-17-13(8-5-6-18-7-8)9-3-4-10(15)12(16)11(9)14/h3-7,13,17H,2H2,1H3
InChIKeySTKHBTJCILKVEM-UHFFFAOYSA-N
MW316.15 g/mol
LogP4.02
Rot. Bonds4

About N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine (PubChem CID 107539344) has the molecular formula C13H12BrF2NO and a molecular weight of 316.15 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
PubChem CID107539344
Molecular FormulaC13H12BrF2NO
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H12BrF2NO/c1-2-17-13(8-5-6-18-7-8)9-3-4-10(15)12(16)11(9)14/h3-7,13,17H,2H2,1H3
InChIKeySTKHBTJCILKVEM-UHFFFAOYSA-N
XLogP4.02
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107539210
N-[furan-3-yl-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302725
N-[(2-bromo-3,4-difluorophenyl)-(furan-2-yl)methyl]ethanamine
CID 107539325
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107539382
N-[(2-bromo-4-methylphenyl)-(furan-3-yl)methyl]ethanamine
CID 115855493
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 107539207
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 107539197
N-[(2-tert-butylphenyl)-(furan-3-yl)methyl]ethanamine
CID 115855553
N-[(3-bromo-4-fluorophenyl)-(furan-3-yl)methyl]propan-1-amine
CID 79747443
N-[(2-bromo-3-methylphenyl)-(furan-3-yl)methyl]propan-1-amine
CID 114024207
N-[furan-3-yl-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43625464

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine (CID 107539344) is N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine is CCNC(c1ccoc1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine?
The InChIKey is STKHBTJCILKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO/c1-2-17-13(8-5-6-18-7-8)9-3-4-10(15)12(16)11(9)14/h3-7,13,17H,2H2,1H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine has a molecular weight of 316.15 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107539344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).