1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine

C12H18FN — CID 142309188

IUPAC1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine
SMILESC#CC1=CC=CCC1.CN(C)CCF
InChIInChI=1S/C8H8.C4H10FN/c1-2-8-6-4-3-5-7-8;1-6(2)4-3-5/h1,3-4,6H,5,7H2;3-4H2,1-2H3
InChIKeyHDYJRVWYIIPAAI-UHFFFAOYSA-N
MW195.28 g/mol
LogP2.41
Rot. Bonds2

About 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine

1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine (PubChem CID 142309188) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine
PubChem CID142309188
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine
SMILESC#CC1=CC=CCC1.CN(C)CCF
InChIInChI=1S/C8H8.C4H10FN/c1-2-8-6-4-3-5-7-8;1-6(2)4-3-5/h1,3-4,6H,5,7H2;3-4H2,1-2H3
InChIKeyHDYJRVWYIIPAAI-UHFFFAOYSA-N
XLogP2.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.41
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
4-ethynyl-N-(2-fluoroethyl)-N,1-dimethylcyclohexa-2,4-dien-1-amine
CID 155197845
2-ethynyl-N-(2-fluoroethyl)-N-propylcyclohexa-1,5-dien-1-amine
CID 142348954
(2Z,4Z,8Z,10Z)-N,N-dimethyl-6-methylidenetetradeca-2,4,8,10-tetraen-13-yn-1-amine
CID 135190908
1,5-dimethyl-4-[(Z)-pent-1-en-4-ynyl]-3,6-dihydro-2H-pyridine
CID 141840357
ethene;(4E,5E)-4-ethylidene-N,N,6-trimethyl-7-methylidenedeca-5,9-dien-2-yn-1-amine
CID 142171222
(3Z,6E)-6-ethynyl-N,N-dimethylnona-3,6,8-trien-1-amine
CID 144138645
(2E,4Z)-3-ethynyl-N,N-dimethylhepta-2,4-dien-1-amine
CID 156184811
3-(4-ethylbenzene-5-id-1-yl)-N,N-dimethylprop-2-yn-1-amine;yttrium
CID 168176403
N,N-dimethyl-3-(4-methylbenzene-5-id-1-yl)prop-2-yn-1-amine;ethane;yttrium
CID 177235431
(4E,5E)-4-ethylidene-N,N,6-trimethyl-7-methylidenedeca-5,9-dien-2-yn-1-amine
CID 142171223

Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine?
The IUPAC name of 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine (CID 142309188) is 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine.
What is the SMILES notation for 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine?
The canonical SMILES for 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine is C#CC1=CC=CCC1.CN(C)CCF.
What is the InChIKey of 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine?
The InChIKey is HDYJRVWYIIPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H10FN/c1-2-8-6-4-3-5-7-8;1-6(2)4-3-5/h1,3-4,6H,5,7H2;3-4H2,1-2H3.
What are the key properties of 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine?
1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine has a molecular weight of 195.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohexa-1,3-diene;2-fluoro-N,N-dimethylethanamine is sourced from PubChem (CID 142309188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).