5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide

C15H16FNO — CID 134324180

IUPAC5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide
SMILESCC#CCC1C(C(N)=O)=CC=CC1(F)CC#CC
InChIInChI=1S/C15H16FNO/c1-3-5-9-13-12(14(17)18)8-7-11-15(13,16)10-6-4-2/h7-8,11,13H,9-10H2,1-2H3,(H2,17,18)
InChIKeyWESUOZGNJCXKBB-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.12
Rot. Bonds3

About 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide

5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide (PubChem CID 134324180) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide
PubChem CID134324180
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide
SMILESCC#CCC1C(C(N)=O)=CC=CC1(F)CC#CC
InChIInChI=1S/C15H16FNO/c1-3-5-9-13-12(14(17)18)8-7-11-15(13,16)10-6-4-2/h7-8,11,13H,9-10H2,1-2H3,(H2,17,18)
InChIKeyWESUOZGNJCXKBB-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Isobutyl-(e,e)-2,4-decadienamide
CID 155926334
5,6-Diethyl-4,5-difluorocyclohexa-1,3-diene-1-carboxamide
CID 69287101
5,6-Diethyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 69636436
4-Fluoro-3,6-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 91584128
7-Ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
CID 123144799
3-Fluoro-6-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
CID 126727974
6-Ethyl-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 130384223
5-Ethyl-4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
CID 130384225
4-Fluoro-5-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
CID 163885042
6-Butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 174615306
6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 162604335
5,6-Diethyl-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 68632023

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide (CID 134324180) is 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide is CC#CCC1C(C(N)=O)=CC=CC1(F)CC#CC.
What is the InChIKey of 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is WESUOZGNJCXKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c1-3-5-9-13-12(14(17)18)8-7-11-15(13,16)10-6-4-2/h7-8,11,13H,9-10H2,1-2H3,(H2,17,18).
What are the key properties of 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide?
5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 245.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 134324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).