(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide

C15H19BrFNO — CID 163411039

IUPAC(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide
SMILESC=CC(F)C/C=C/[C@@H](C)C(=O)NC1=CC=C(Br)CC1
InChIInChI=1S/C15H19BrFNO/c1-3-13(17)6-4-5-11(2)15(19)18-14-9-7-12(16)8-10-14/h3-5,7,9,11,13H,1,6,8,10H2,2H3,(H,18,19)/b5-4+/t11-,13?/m1/s1
InChIKeyAAMYDLDNCPFCKY-WDWRJZHLSA-N
MW328.23 g/mol
LogP4.17
Rot. Bonds6

About (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide

(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide (PubChem CID 163411039) has the molecular formula C15H19BrFNO and a molecular weight of 328.23 g/mol. Its IUPAC name is (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide.

Molecular Properties

Compound Name(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide
PubChem CID163411039
Molecular FormulaC15H19BrFNO
Molecular Weight328.23 g/mol
Exact Mass327.06
IUPAC Name(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide
SMILESC=CC(F)C/C=C/[C@@H](C)C(=O)NC1=CC=C(Br)CC1
InChIInChI=1S/C15H19BrFNO/c1-3-13(17)6-4-5-11(2)15(19)18-14-9-7-12(16)8-10-14/h3-5,7,9,11,13H,1,6,8,10H2,2H3,(H,18,19)/b5-4+/t11-,13?/m1/s1
InChIKeyAAMYDLDNCPFCKY-WDWRJZHLSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide with MolForge

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Related Compounds

4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 91122628
2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
CID 123950583
N-(4-fluorocyclohexa-1,3-dien-1-yl)-3-methylbutanamide
CID 144162091
N-(2,4-difluorocyclohexa-1,3-dien-1-yl)-2-methylpropanamide
CID 167041815
N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide
CID 142986720
N-(2-bromo-5-fluorocyclohexa-1,5-dien-1-yl)acetamide
CID 143838666
(E)-6-fluoro-N-[(2E)-penta-2,4-dien-2-yl]hex-4-enamide
CID 144248420
N-cyclohexa-1,3-dien-1-yl-2,2-dimethylpropanamide
CID 23070366
4-bromo-6-[(2S)-pent-4-en-2-yl]-1H-pyridin-2-one
CID 121262967
N-cyclohexa-1,3-dien-1-yl-2-methylpropanamide
CID 123311571
2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)propanamide
CID 123325571
N-(4-bromocyclohexa-1,3-dien-1-yl)acetamide
CID 124008507

Frequently Asked Questions

What is the IUPAC name of (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide?
The IUPAC name of (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide (CID 163411039) is (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide.
What is the SMILES notation for (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide?
The canonical SMILES for (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide is C=CC(F)C/C=C/[C@@H](C)C(=O)NC1=CC=C(Br)CC1.
What is the InChIKey of (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide?
The InChIKey is AAMYDLDNCPFCKY-WDWRJZHLSA-N. The full InChI is InChI=1S/C15H19BrFNO/c1-3-13(17)6-4-5-11(2)15(19)18-14-9-7-12(16)8-10-14/h3-5,7,9,11,13H,1,6,8,10H2,2H3,(H,18,19)/b5-4+/t11-,13?/m1/s1.
What are the key properties of (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide?
(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide has a molecular weight of 328.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide is sourced from PubChem (CID 163411039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).