2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine

C13H18FN — CID 142348954

IUPAC2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine
SMILESC#CC1=C(N(CCC)CCF)C=CCC1
InChIInChI=1S/C13H18FN/c1-3-10-15(11-9-14)13-8-6-5-7-12(13)4-2/h2,6,8H,3,5,7,9-11H2,1H3
InChIKeyZHUVBYVYHBOWKJ-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.91
Rot. Bonds5

About 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine

2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine (PubChem CID 142348954) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine
PubChem CID142348954
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine
SMILESC#CC1=C(N(CCC)CCF)C=CCC1
InChIInChI=1S/C13H18FN/c1-3-10-15(11-9-14)13-8-6-5-7-12(13)4-2/h2,6,8H,3,5,7,9-11H2,1H3
InChIKeyZHUVBYVYHBOWKJ-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine (CID 142348954) is 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine is C#CC1=C(N(CCC)CCF)C=CCC1.
What is the InChIKey of 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine?
The InChIKey is ZHUVBYVYHBOWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-3-10-15(11-9-14)13-8-6-5-7-12(13)4-2/h2,6,8H,3,5,7,9-11H2,1H3.
What are the key properties of 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine?
2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine has a molecular weight of 207.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 142348954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).