2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

C12H15F2NO2 — CID 168720282

IUPAC2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(N)=O)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H15F2NO2/c1-7-3-4-9(5-10(7)16)8(2)6-12(13,14)11(15)17/h3,9H,2,4-6H2,1H3,(H2,15,17)/t9-/m0/s1
InChIKeyKJDXNLDULWIBET-VIFPVBQESA-N
MW243.25 g/mol
LogP1.98
Rot. Bonds4

About 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (PubChem CID 168720282) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.

Molecular Properties

Compound Name2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
PubChem CID168720282
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(N)=O)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H15F2NO2/c1-7-3-4-9(5-10(7)16)8(2)6-12(13,14)11(15)17/h3,9H,2,4-6H2,1H3,(H2,15,17)/t9-/m0/s1
InChIKeyKJDXNLDULWIBET-VIFPVBQESA-N
XLogP1.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(tert-butyl)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720285
4-Iodo-6-(trifluoromethyl)cyclohexene-1-carboxamide
CID 134379636
3-(Difluoromethyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxamide
CID 149897283
5-Methyl-7-(trifluoromethyl)cyclohepta-1,4-diene-1-carboxamide
CID 164094127
N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
CID 170555188
2-Cyclohexyl-4,4,4-trifluorobut-2-enamide
CID 174986521
2,2-Difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 175486178
4-Prop-1-en-2-ylcyclohexene-1-carboxamide
CID 10103498
6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 162604335
7-((1R,2S)-2-(4,4-Difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl)heptanamide
CID 169439300
7-(2-(4,4-Difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl)heptanamide
CID 177831532
3-(4-Oxocyclohex-2-en-1-yl)propanamide
CID 21110355

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The IUPAC name of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (CID 168720282) is 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.
What is the SMILES notation for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The canonical SMILES for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is C=C(CC(F)(F)C(N)=O)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The InChIKey is KJDXNLDULWIBET-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7-3-4-9(5-10(7)16)8(2)6-12(13,14)11(15)17/h3,9H,2,4-6H2,1H3,(H2,15,17)/t9-/m0/s1.
What are the key properties of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide has a molecular weight of 243.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is sourced from PubChem (CID 168720282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).