N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine

C15H18FN — CID 155337359

IUPACN-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine
SMILESC=C(C)C1=CC(C#CCN=C(C)C)=CCC1F
InChIInChI=1S/C15H18FN/c1-11(2)14-10-13(7-8-15(14)16)6-5-9-17-12(3)4/h7,10,15H,1,8-9H2,2-4H3
InChIKeyHZDDLCLZXBIZIZ-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.64
Rot. Bonds2

About N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine

N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine (PubChem CID 155337359) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine.

Molecular Properties

Compound NameN-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine
PubChem CID155337359
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC NameN-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine
SMILESC=C(C)C1=CC(C#CCN=C(C)C)=CCC1F
InChIInChI=1S/C15H18FN/c1-11(2)14-10-13(7-8-15(14)16)6-5-9-17-12(3)4/h7,10,15H,1,8-9H2,2-4H3
InChIKeyHZDDLCLZXBIZIZ-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine?
The IUPAC name of N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine (CID 155337359) is N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine.
What is the SMILES notation for N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine?
The canonical SMILES for N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine is C=C(C)C1=CC(C#CCN=C(C)C)=CCC1F.
What is the InChIKey of N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine?
The InChIKey is HZDDLCLZXBIZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN/c1-11(2)14-10-13(7-8-15(14)16)6-5-9-17-12(3)4/h7,10,15H,1,8-9H2,2-4H3.
What are the key properties of N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine?
N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine has a molecular weight of 231.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-5-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)prop-2-ynyl]propan-2-imine is sourced from PubChem (CID 155337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).