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

C16H23F2NO2 — CID 168720283

IUPACN-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NCCCC)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H23F2NO2/c1-4-5-8-19-15(21)16(17,18)10-12(3)13-7-6-11(2)14(20)9-13/h6,13H,3-5,7-10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyLUFIGACFLIZESL-ZDUSSCGKSA-N
MW299.36 g/mol
LogP3.41
Rot. Bonds7

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

N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (PubChem CID 168720283) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.

Molecular Properties

Compound NameN-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
PubChem CID168720283
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC NameN-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NCCCC)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H23F2NO2/c1-4-5-8-19-15(21)16(17,18)10-12(3)13-7-6-11(2)14(20)9-13/h6,13H,3-5,7-10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyLUFIGACFLIZESL-ZDUSSCGKSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Isobutylpropanamide-2-cyclopenten-1-one
CID 11708293
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
(S)-2,2-difluoro-N-isopropyl-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720284
(S)-N-(tert-butyl)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720285
(S)-N-cyclopropyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720288
(S)-N-cyclopentyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720289
(S)-N-cycloheptyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720290
2,2,2-trifluoro-N-[2-(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl]acetamide
CID 22506879
(4R)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexene-1-carboxamide
CID 89423528
N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216525
N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide
CID 163774221

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The IUPAC name of N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (CID 168720283) is N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.
What is the SMILES notation for N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The canonical SMILES for N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is C=C(CC(F)(F)C(=O)NCCCC)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The InChIKey is LUFIGACFLIZESL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-4-5-8-19-15(21)16(17,18)10-12(3)13-7-6-11(2)14(20)9-13/h6,13H,3-5,7-10H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide has a molecular weight of 299.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is sourced from PubChem (CID 168720283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).