5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene

C19H20F2O — CID 174476086

IUPAC5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene
SMILESCCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F
InChIInChI=1S/C19H20F2O/c1-3-4-13-19(21)14-12-16(17(22-2)18(19)20)11-10-15-8-6-5-7-9-15/h5-9,12,14,18H,3-4,13H2,1-2H3
InChIKeyPBBWJPYDQJUCQD-UHFFFAOYSA-N
MW302.36 g/mol
LogP4.74
Rot. Bonds4

About 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene

5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene (PubChem CID 174476086) has the molecular formula C19H20F2O and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene
PubChem CID174476086
Molecular FormulaC19H20F2O
Molecular Weight302.36 g/mol
Exact Mass302.15
IUPAC Name5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene
SMILESCCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F
InChIInChI=1S/C19H20F2O/c1-3-4-13-19(21)14-12-16(17(22-2)18(19)20)11-10-15-8-6-5-7-9-15/h5-9,12,14,18H,3-4,13H2,1-2H3
InChIKeyPBBWJPYDQJUCQD-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene
CID 174476099
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
9-butoxy-9-(2-phenylethynyl)fluorene
CID 153436010
ethane;non-1-ynylbenzene
CID 143616673
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
CID 10939703
CID 10939703
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The IUPAC name of 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene (CID 174476086) is 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene is CCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F.
What is the InChIKey of 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene?
The InChIKey is PBBWJPYDQJUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O/c1-3-4-13-19(21)14-12-16(17(22-2)18(19)20)11-10-15-8-6-5-7-9-15/h5-9,12,14,18H,3-4,13H2,1-2H3.
What are the key properties of 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene?
5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene has a molecular weight of 302.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene is sourced from PubChem (CID 174476086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).