5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide

C13H18FNO — CID 164525658

IUPAC5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=CC(C(=O)NC2CC(F)C2)=CCC1
InChIInChI=1S/C13H18FNO/c1-2-9-4-3-5-10(6-9)13(16)15-12-7-11(14)8-12/h5-6,11-12H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyBINZOMLWAXXJAK-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.66
Rot. Bonds3

About 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide

5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 164525658) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID164525658
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=CC(C(=O)NC2CC(F)C2)=CCC1
InChIInChI=1S/C13H18FNO/c1-2-9-4-3-5-10(6-9)13(16)15-12-7-11(14)8-12/h5-6,11-12H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyBINZOMLWAXXJAK-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]pentanamide
CID 70261540
N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide
CID 123372701
3-fluoro-N-propan-2-yl-2-prop-1-en-2-ylhepta-2,4-dienamide
CID 123441843
N-cyclopentyl-2-fluoro-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 123846307
N-cyclohexyl-2-(1,2-difluoroprop-1-enyl)-4-fluoropenta-2,4-dienamide
CID 123996263
N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 126663547
(2E,3E)-2-ethylidene-N-heptan-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide
CID 137427216
(2E)-N-cyclohexyl-4-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide
CID 144683874
(2Z)-2-(1-fluoro-2-methylprop-1-enyl)-N-hexan-2-ylpenta-2,4-dienamide
CID 144683875
(2E)-N-cyclohex-2-en-1-yl-4-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 144683892
4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide
CID 147091160
(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide
CID 167056062

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide (CID 164525658) is 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide is CCC1=CC(C(=O)NC2CC(F)C2)=CCC1.
What is the InChIKey of 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BINZOMLWAXXJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-2-9-4-3-5-10(6-9)13(16)15-12-7-11(14)8-12/h5-6,11-12H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide?
5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 223.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(3-fluorocyclobutyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 164525658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).