N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide

C19H27F2NO2 — CID 168720290

IUPACN-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC1CCCCCC1)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H27F2NO2/c1-13-9-10-15(11-17(13)23)14(2)12-19(20,21)18(24)22-16-7-5-3-4-6-8-16/h9,15-16H,2-8,10-12H2,1H3,(H,22,24)
InChIKeyIWONTMYFMUMDIU-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.33
Rot. Bonds5

About N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide

N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide (PubChem CID 168720290) has the molecular formula C19H27F2NO2 and a molecular weight of 339.43 g/mol. Its IUPAC name is N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide.

Molecular Properties

Compound NameN-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
PubChem CID168720290
Molecular FormulaC19H27F2NO2
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC NameN-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC1CCCCCC1)C1CC=C(C)C(=O)C1
InChIInChI=1S/C19H27F2NO2/c1-13-9-10-15(11-17(13)23)14(2)12-19(20,21)18(24)22-16-7-5-3-4-6-8-16/h9,15-16H,2-8,10-12H2,1H3,(H,22,24)
InChIKeyIWONTMYFMUMDIU-UHFFFAOYSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide?
The IUPAC name of N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide (CID 168720290) is N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide.
What is the SMILES notation for N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide?
The canonical SMILES for N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide is C=C(CC(F)(F)C(=O)NC1CCCCCC1)C1CC=C(C)C(=O)C1.
What is the InChIKey of N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide?
The InChIKey is IWONTMYFMUMDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO2/c1-13-9-10-15(11-17(13)23)14(2)12-19(20,21)18(24)22-16-7-5-3-4-6-8-16/h9,15-16H,2-8,10-12H2,1H3,(H,22,24).
What are the key properties of N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide?
N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide has a molecular weight of 339.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide is sourced from PubChem (CID 168720290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).