3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine

C9H6F5N — CID 76997048

IUPAC3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
SMILESNCC=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5N/c10-5-4(2-1-3-15)6(11)8(13)9(14)7(5)12/h1-2H,3,15H2
InChIKeyIHWYGIPLYOJMEG-UHFFFAOYSA-N
MW223.14 g/mol
LogP2.35
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine

3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine (PubChem CID 76997048) has the molecular formula C9H6F5N and a molecular weight of 223.14 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
PubChem CID76997048
Molecular FormulaC9H6F5N
Molecular Weight223.14 g/mol
Exact Mass223.04
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
SMILESNCC=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5N/c10-5-4(2-1-3-15)6(11)8(13)9(14)7(5)12/h1-2H,3,15H2
InChIKeyIHWYGIPLYOJMEG-UHFFFAOYSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 52.35
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 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine (CID 76997048) is 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine is NCC=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine?
The InChIKey is IHWYGIPLYOJMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N/c10-5-4(2-1-3-15)6(11)8(13)9(14)7(5)12/h1-2H,3,15H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine?
3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine has a molecular weight of 223.14 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 76997048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).