3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene

C22H28F2 — CID 70397011

IUPAC3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
SMILESCCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H28F2/c1-2-3-4-5-9-15-22(18-14-21(23)24)16-12-20(13-17-22)19-10-7-6-8-11-19/h6-8,10-14,16-17,20H,2-5,9,15,18H2,1H3
InChIKeyJDWBTCCZNIUNIL-UHFFFAOYSA-N
MW330.46 g/mol
LogP7.41
Rot. Bonds9

About 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene

3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene (PubChem CID 70397011) has the molecular formula C22H28F2 and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
PubChem CID70397011
Molecular FormulaC22H28F2
Molecular Weight330.46 g/mol
Exact Mass330.22
IUPAC Name3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
SMILESCCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H28F2/c1-2-3-4-5-9-15-22(18-14-21(23)24)16-12-20(13-17-22)19-10-7-6-8-11-19/h6-8,10-14,16-17,20H,2-5,9,15,18H2,1H3
InChIKeyJDWBTCCZNIUNIL-UHFFFAOYSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
CID 19786153
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
CID 23180752
1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
CID 71245903
2,6-difluoro-3-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)pyridine
CID 173372509
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid
CID 68965930
1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
CID 19767210
1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
CID 67799009
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene (CID 70397011) is 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene is CCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene?
The InChIKey is JDWBTCCZNIUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2/c1-2-3-4-5-9-15-22(18-14-21(23)24)16-12-20(13-17-22)19-10-7-6-8-11-19/h6-8,10-14,16-17,20H,2-5,9,15,18H2,1H3.
What are the key properties of 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene?
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene has a molecular weight of 330.46 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 70397011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).