N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine

C13H10F5N3 — CID 115860519

IUPACN-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine
SMILESCCNC(c1cnccn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5N3/c1-2-20-13(6-5-19-3-4-21-6)7-8(14)10(16)12(18)11(17)9(7)15/h3-5,13,20H,2H2,1H3
InChIKeyRXUCCBQVDNZTSH-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.87
Rot. Bonds4

About N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine

N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine (PubChem CID 115860519) has the molecular formula C13H10F5N3 and a molecular weight of 303.23 g/mol. Its IUPAC name is N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine
PubChem CID115860519
Molecular FormulaC13H10F5N3
Molecular Weight303.23 g/mol
Exact Mass303.08
IUPAC NameN-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine
SMILESCCNC(c1cnccn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5N3/c1-2-20-13(6-5-19-3-4-21-6)7-8(14)10(16)12(18)11(17)9(7)15/h3-5,13,20H,2H2,1H3
InChIKeyRXUCCBQVDNZTSH-UHFFFAOYSA-N
XLogP2.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]hydrazine
CID 105308675
N-[(2-fluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 62500611
N-[(3-bromo-2-fluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 106645388
N-[(3-chloro-2-fluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 64713471
N-[(4-chloro-2,5-difluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 115860322
N-[pyrazin-2-yl-[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 105150068
N-[(3,4-dichlorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 62537896
N-[(2,6-dimethyl-3-pyridinyl)-pyrazin-2-ylmethyl]ethanamine
CID 105150000
N-[(2-ethylpyrazol-3-yl)-pyrazin-2-ylmethyl]ethanamine
CID 63974892
N-[(3-ethylthiophen-2-yl)-pyrazin-2-ylmethyl]ethanamine
CID 115860541
N-[(2,5-dimethylpyrazol-3-yl)-pyrazin-2-ylmethyl]ethanamine
CID 105149940
N-[(4-tert-butylthiadiazol-5-yl)-pyrazin-2-ylmethyl]ethanamine
CID 105149972

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine?
The IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine (CID 115860519) is N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine.
What is the SMILES notation for N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine?
The canonical SMILES for N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine is CCNC(c1cnccn1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine?
The InChIKey is RXUCCBQVDNZTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N3/c1-2-20-13(6-5-19-3-4-21-6)7-8(14)10(16)12(18)11(17)9(7)15/h3-5,13,20H,2H2,1H3.
What are the key properties of N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine?
N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine has a molecular weight of 303.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4,5,6-pentafluorophenyl)-pyrazin-2-ylmethyl]ethanamine is sourced from PubChem (CID 115860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).