4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide

C13H18FNO — CID 147091160

IUPAC4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide
SMILESC=C1CC(C(=O)NC(C)C)=CC(C)=C(F)C1
InChIInChI=1S/C13H18FNO/c1-8(2)15-13(16)11-5-9(3)6-12(14)10(4)7-11/h7-8H,3,5-6H2,1-2,4H3,(H,15,16)
InChIKeyBIVNCWRYIFFKDU-UHFFFAOYSA-N
MW223.29 g/mol
LogP3.03
Rot. Bonds2

About 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide

4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide (PubChem CID 147091160) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide
PubChem CID147091160
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide
SMILESC=C1CC(C(=O)NC(C)C)=CC(C)=C(F)C1
InChIInChI=1S/C13H18FNO/c1-8(2)15-13(16)11-5-9(3)6-12(14)10(4)7-11/h7-8H,3,5-6H2,1-2,4H3,(H,15,16)
InChIKeyBIVNCWRYIFFKDU-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-propylcyclopentene-1-carboxamide
CID 71746980
4-amino-N-pentylcyclopentene-1-carboxamide
CID 71746981
N-methyl-6-methylidenecyclohepta-1,3-diene-1-carboxamide
CID 129059548
N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]pentanamide
CID 70261540
4-(2-Fluorobut-2-enylidene)-5-methyl-3-methylidenepyrrolidin-2-one
CID 91323524
N-ethyl-2-fluorocyclohexa-1,3-diene-1-carboxamide
CID 121322277
3-fluoro-N-propan-2-yl-2-prop-1-en-2-ylhepta-2,4-dienamide
CID 123441843
2-(2-fluoro-3-prop-1-en-2-ylcycloprop-2-en-1-yl)-N-pentan-3-ylbut-2-enamide
CID 123711811
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
CID 123824367
N-cyclohexyl-2-(1,2-difluoroprop-1-enyl)-4-fluoropenta-2,4-dienamide
CID 123996263
2-fluoro-N-propan-2-ylcyclohexene-1-carboxamide
CID 126513993
2-fluoro-N-propan-2-ylcyclopentene-1-carboxamide
CID 126514043

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide (CID 147091160) is 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide is C=C1CC(C(=O)NC(C)C)=CC(C)=C(F)C1.
What is the InChIKey of 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide?
The InChIKey is BIVNCWRYIFFKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-8(2)15-13(16)11-5-9(3)6-12(14)10(4)7-11/h7-8H,3,5-6H2,1-2,4H3,(H,15,16).
What are the key properties of 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide?
4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide has a molecular weight of 223.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide is sourced from PubChem (CID 147091160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).