N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine

C17H14F5N — CID 163440322

IUPACN-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine
SMILESCNCCc1ccc(/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5N/c1-23-9-8-11-4-2-10(3-5-11)6-7-12-13(18)15(20)17(22)16(21)14(12)19/h2-7,23H,8-9H2,1H3/b7-6+
InChIKeyAXZGHASCZFFFCP-VOTSOKGWSA-N
MW327.30 g/mol
LogP4.31
Rot. Bonds5

About N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine

N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine (PubChem CID 163440322) has the molecular formula C17H14F5N and a molecular weight of 327.30 g/mol. Its IUPAC name is N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine
PubChem CID163440322
Molecular FormulaC17H14F5N
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC NameN-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine
SMILESCNCCc1ccc(/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5N/c1-23-9-8-11-4-2-10(3-5-11)6-7-12-13(18)15(20)17(22)16(21)14(12)19/h2-7,23H,8-9H2,1H3/b7-6+
InChIKeyAXZGHASCZFFFCP-VOTSOKGWSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 54.31
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine?
The IUPAC name of N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine (CID 163440322) is N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine is CNCCc1ccc(/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine?
The InChIKey is AXZGHASCZFFFCP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14F5N/c1-23-9-8-11-4-2-10(3-5-11)6-7-12-13(18)15(20)17(22)16(21)14(12)19/h2-7,23H,8-9H2,1H3/b7-6+.
What are the key properties of N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine?
N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine has a molecular weight of 327.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethanamine is sourced from PubChem (CID 163440322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).