1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine

C13H18FN — CID 129045765

IUPAC1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(CF)C(C)CC1=CCCC=C1
InChIInChI=1S/C13H18FN/c1-3-9-15(11-14)12(2)10-13-7-5-4-6-8-13/h1,5,7-8,12H,4,6,9-11H2,2H3
InChIKeyIHJPURZJWZDIRB-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.90
Rot. Bonds5

About 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine

1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine (PubChem CID 129045765) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine
PubChem CID129045765
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(CF)C(C)CC1=CCCC=C1
InChIInChI=1S/C13H18FN/c1-3-9-15(11-14)12(2)10-13-7-5-4-6-8-13/h1,5,7-8,12H,4,6,9-11H2,2H3
InChIKeyIHJPURZJWZDIRB-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine (CID 129045765) is 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine is C#CCN(CF)C(C)CC1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine?
The InChIKey is IHJPURZJWZDIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-3-9-15(11-14)12(2)10-13-7-5-4-6-8-13/h1,5,7-8,12H,4,6,9-11H2,2H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine?
1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine has a molecular weight of 207.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine is sourced from PubChem (CID 129045765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).