5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene

C24H32F2 — CID 70397962

IUPAC5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H32F2/c1-2-3-4-5-6-7-11-17-24(20-16-23(25)26)18-14-22(15-19-24)21-12-9-8-10-13-21/h8-10,12-16,18H,2-7,11,17,19-20H2,1H3
InChIKeyDNNIULGSRNUFQS-UHFFFAOYSA-N
MW358.52 g/mol
LogP8.33
Rot. Bonds11

About 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene

5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene (PubChem CID 70397962) has the molecular formula C24H32F2 and a molecular weight of 358.52 g/mol. Its IUPAC name is 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
PubChem CID70397962
Molecular FormulaC24H32F2
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H32F2/c1-2-3-4-5-6-7-11-17-24(20-16-23(25)26)18-14-22(15-19-24)21-12-9-8-10-13-21/h8-10,12-16,18H,2-7,11,17,19-20H2,1H3
InChIKeyDNNIULGSRNUFQS-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
5-(2,2-difluoroethenyl)-2-phenyl-5-propoxycyclohexa-1,3-diene
CID 70398000
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene (CID 70397962) is 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene is CCCCCCCCCC1(CC=C(F)F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene?
The InChIKey is DNNIULGSRNUFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2/c1-2-3-4-5-6-7-11-17-24(20-16-23(25)26)18-14-22(15-19-24)21-12-9-8-10-13-21/h8-10,12-16,18H,2-7,11,17,19-20H2,1H3.
What are the key properties of 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene?
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene has a molecular weight of 358.52 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 70397962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).