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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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).