N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine

C14H12BrF3N2 — CID 107539207

IUPACN-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
SMILESCCNC(c1cncc(F)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H12BrF3N2/c1-2-20-14(8-5-9(16)7-19-6-8)10-3-4-11(17)13(18)12(10)15/h3-7,14,20H,2H2,1H3
InChIKeyOFISZFIBNNUWQO-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.96
Rot. Bonds4

About N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine (PubChem CID 107539207) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
PubChem CID107539207
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
SMILESCCNC(c1cncc(F)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H12BrF3N2/c1-2-20-14(8-5-9(16)7-19-6-8)10-3-4-11(17)13(18)12(10)15/h3-7,14,20H,2H2,1H3
InChIKeyOFISZFIBNNUWQO-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.96
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)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 107539197
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107539382
N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107539210
N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
CID 107539344
N-[(5-fluoro-3-pyridinyl)-phenylmethyl]ethanamine
CID 54967779
N-[(5-methoxy-3-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 105025866
N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115827042
N-[(3-chlorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 54967436
N-[(2-chloro-3-methylphenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 115804806
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805273
N-[(2-bromo-3,4-difluorophenyl)-(furan-2-yl)methyl]ethanamine
CID 107539325

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine (CID 107539207) is N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine is CCNC(c1cncc(F)c1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine?
The InChIKey is OFISZFIBNNUWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c1-2-20-14(8-5-9(16)7-19-6-8)10-3-4-11(17)13(18)12(10)15/h3-7,14,20H,2H2,1H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine has a molecular weight of 345.16 g/mol, XLogP of 3.96, 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)-(5-fluoro-3-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 107539207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).