4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine

C12H16FN — CID 155197845

IUPAC4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine
SMILESC#CC1=CCC(C)(N(C)CCF)C=C1
InChIInChI=1S/C12H16FN/c1-4-11-5-7-12(2,8-6-11)14(3)10-9-13/h1,5-7H,8-10H2,2-3H3
InChIKeyYURKAGQKVCJEEG-UHFFFAOYSA-N
MW193.26 g/mol
LogP2.17
Rot. Bonds3

About 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine

4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine (PubChem CID 155197845) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine
PubChem CID155197845
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine
SMILESC#CC1=CCC(C)(N(C)CCF)C=C1
InChIInChI=1S/C12H16FN/c1-4-11-5-7-12(2,8-6-11)14(3)10-9-13/h1,5-7H,8-10H2,2-3H3
InChIKeyYURKAGQKVCJEEG-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-N-(fluoromethyl)-N-prop-2-ynylpropan-2-amine
CID 129045765
1-(2-Fluoro-2-methylpropyl)-6,6-dimethyl-2,5-dihydropyridine
CID 144749581
6-fluoro-N,N,1-trimethyl-4-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 155197686
1-Diethylaminostyrene
CID 129871574
2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine
CID 142348954
(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
CID 89370104
N-methyl-N-(4-methylpent-1-yn-3-yl)cyclohexa-2,4-dien-1-amine
CID 129152454
N,N-diethyl-1-ethynylcyclohexa-2,4-dien-1-amine
CID 139752000
1,5-dimethyl-4-[(Z)-pent-1-en-4-ynyl]-3,6-dihydro-2H-pyridine
CID 141840357
1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine
CID 142309188
2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane
CID 144859451
4-[(Z)-but-1-enyl]-1-methyl-5-prop-1-ynyl-3,6-dihydro-2H-pyridine
CID 169941933

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine (CID 155197845) is 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine is C#CC1=CCC(C)(N(C)CCF)C=C1.
What is the InChIKey of 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine?
The InChIKey is YURKAGQKVCJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-4-11-5-7-12(2,8-6-11)14(3)10-9-13/h1,5-7H,8-10H2,2-3H3.
What are the key properties of 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine?
4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine has a molecular weight of 193.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 155197845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).