3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene

C16H18F2O — CID 67939834

IUPAC3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene
SMILESCCCCOC1(F)C=CC(c2ccccc2)C(F)=C1
InChIInChI=1S/C16H18F2O/c1-2-3-11-19-16(18)10-9-14(15(17)12-16)13-7-5-4-6-8-13/h4-10,12,14H,2-3,11H2,1H3
InChIKeyVCPZVFYTQCDRFL-UHFFFAOYSA-N
MW264.31 g/mol
LogP4.68
Rot. Bonds5

About 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene

3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene (PubChem CID 67939834) has the molecular formula C16H18F2O and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene
PubChem CID67939834
Molecular FormulaC16H18F2O
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene
SMILESCCCCOC1(F)C=CC(c2ccccc2)C(F)=C1
InChIInChI=1S/C16H18F2O/c1-2-3-11-19-16(18)10-9-14(15(17)12-16)13-7-5-4-6-8-13/h4-10,12,14H,2-3,11H2,1H3
InChIKeyVCPZVFYTQCDRFL-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
[(2S)-2-butoxycyclopropyl]benzene
CID 90226086
[(1R,2R)-2-butoxycyclopropyl]benzene
CID 13263839
[(1R,2S)-2-butoxycyclopropyl]benzene
CID 13263840
3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene
CID 175116212
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid
CID 68732591
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
fluorobenzene;hexane
CID 158112243
butyl(phenyl)iodanium
CID 87304112

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene (CID 67939834) is 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene is CCCCOC1(F)C=CC(c2ccccc2)C(F)=C1.
What is the InChIKey of 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene?
The InChIKey is VCPZVFYTQCDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O/c1-2-3-11-19-16(18)10-9-14(15(17)12-16)13-7-5-4-6-8-13/h4-10,12,14H,2-3,11H2,1H3.
What are the key properties of 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene?
3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene has a molecular weight of 264.31 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 67939834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).