1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene

C17H21F — CID 143512968

IUPAC1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene
SMILESC/C=C(/C)CC1=CC(F)=C(C2=CC=CCC2)CC1
InChIInChI=1S/C17H21F/c1-3-13(2)11-14-9-10-16(17(18)12-14)15-7-5-4-6-8-15/h3-5,7,12H,6,8-11H2,1-2H3/b13-3-
InChIKeyYPPQZGMHOGZYEE-DXNYSGJVSA-N
MW244.35 g/mol
LogP5.56
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene

1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene (PubChem CID 143512968) has the molecular formula C17H21F and a molecular weight of 244.35 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene
PubChem CID143512968
Molecular FormulaC17H21F
Molecular Weight244.35 g/mol
Exact Mass244.16
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene
SMILESC/C=C(/C)CC1=CC(F)=C(C2=CC=CCC2)CC1
InChIInChI=1S/C17H21F/c1-3-13(2)11-14-9-10-16(17(18)12-14)15-7-5-4-6-8-15/h3-5,7,12H,6,8-11H2,1-2H3/b13-3-
InChIKeyYPPQZGMHOGZYEE-DXNYSGJVSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.35
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene (CID 143512968) is 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene is C/C=C(/C)CC1=CC(F)=C(C2=CC=CCC2)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene?
The InChIKey is YPPQZGMHOGZYEE-DXNYSGJVSA-N. The full InChI is InChI=1S/C17H21F/c1-3-13(2)11-14-9-10-16(17(18)12-14)15-7-5-4-6-8-15/h3-5,7,12H,6,8-11H2,1-2H3/b13-3-.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene?
1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene has a molecular weight of 244.35 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2-fluoro-4-[(Z)-2-methylbut-2-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 143512968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).