1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene

C17H20F2O — CID 67939710

IUPAC1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
SMILESCCCCCOC1(F)C=CC(c2ccccc2)=C(F)C1
InChIInChI=1S/C17H20F2O/c1-2-3-7-12-20-17(19)11-10-15(16(18)13-17)14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3
InChIKeyJCUVWFDPSORFLG-UHFFFAOYSA-N
MW278.34 g/mol
LogP5.20
Rot. Bonds6

About 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene

1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene (PubChem CID 67939710) has the molecular formula C17H20F2O and a molecular weight of 278.34 g/mol. Its IUPAC name is 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
PubChem CID67939710
Molecular FormulaC17H20F2O
Molecular Weight278.34 g/mol
Exact Mass278.15
IUPAC Name1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
SMILESCCCCCOC1(F)C=CC(c2ccccc2)=C(F)C1
InChIInChI=1S/C17H20F2O/c1-2-3-7-12-20-17(19)11-10-15(16(18)13-17)14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3
InChIKeyJCUVWFDPSORFLG-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
CID 67800171
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
CID 67784338
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
1,1'-biphenyl;hexadecane
CID 173308514
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
1-pentoxy-4-phenylbenzene
CID 7021155
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
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

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene (CID 67939710) is 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene is CCCCCOC1(F)C=CC(c2ccccc2)=C(F)C1.
What is the InChIKey of 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene?
The InChIKey is JCUVWFDPSORFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O/c1-2-3-7-12-20-17(19)11-10-15(16(18)13-17)14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3.
What are the key properties of 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene?
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene has a molecular weight of 278.34 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 67939710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).