N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine

C9H8F5N — CID 112704561

IUPACN-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine
SMILESCNC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5N/c1-3(15-2)4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,1-2H3
InChIKeyUOVCCPHYLOIZMV-UHFFFAOYSA-N
MW225.16 g/mol
LogP2.66
Rot. Bonds2

About N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine

N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine (PubChem CID 112704561) has the molecular formula C9H8F5N and a molecular weight of 225.16 g/mol. Its IUPAC name is N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine
PubChem CID112704561
Molecular FormulaC9H8F5N
Molecular Weight225.16 g/mol
Exact Mass225.06
IUPAC NameN-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine
SMILESCNC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5N/c1-3(15-2)4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,1-2H3
InChIKeyUOVCCPHYLOIZMV-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine?
The IUPAC name of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine (CID 112704561) is N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine.
What is the SMILES notation for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine?
The canonical SMILES for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine is CNC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine?
The InChIKey is UOVCCPHYLOIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N/c1-3(15-2)4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,1-2H3.
What are the key properties of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine?
N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine has a molecular weight of 225.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)ethanamine is sourced from PubChem (CID 112704561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).