N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene

C15H12F7N — CID 87883131

IUPACN-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
SMILESCCNCF.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4F6.C3H8FN/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-2-5-3-4/h1-4H;5H,2-3H2,1H3
InChIKeyLBSAOVSWKAPFKN-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.71
Rot. Bonds3

About N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene

N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene (PubChem CID 87883131) has the molecular formula C15H12F7N and a molecular weight of 339.25 g/mol. Its IUPAC name is N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene.

Molecular Properties

Compound NameN-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
PubChem CID87883131
Molecular FormulaC15H12F7N
Molecular Weight339.25 g/mol
Exact Mass339.09
IUPAC NameN-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
SMILESCCNCF.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4F6.C3H8FN/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-2-5-3-4/h1-4H;5H,2-3H2,1H3
InChIKeyLBSAOVSWKAPFKN-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene?
The IUPAC name of N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene (CID 87883131) is N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene.
What is the SMILES notation for N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene?
The canonical SMILES for N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene is CCNCF.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene?
The InChIKey is LBSAOVSWKAPFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F6.C3H8FN/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-2-5-3-4/h1-4H;5H,2-3H2,1H3.
What are the key properties of N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene?
N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene has a molecular weight of 339.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene is sourced from PubChem (CID 87883131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).