1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene

C16H19F — CID 170147091

IUPAC1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
SMILESCC1C=C(/C=C/C2=CC(C)CC(F)=C2)C=CC1
InChIInChI=1S/C16H19F/c1-12-4-3-5-14(8-12)6-7-15-9-13(2)10-16(17)11-15/h3,5-9,11-13H,4,10H2,1-2H3/b7-6+
InChIKeyPPWFINYIWKGAJZ-VOTSOKGWSA-N
MW230.33 g/mol
LogP4.88
Rot. Bonds2

About 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene

1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene (PubChem CID 170147091) has the molecular formula C16H19F and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
PubChem CID170147091
Molecular FormulaC16H19F
Molecular Weight230.33 g/mol
Exact Mass230.15
IUPAC Name1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
SMILESCC1C=C(/C=C/C2=CC(C)CC(F)=C2)C=CC1
InChIInChI=1S/C16H19F/c1-12-4-3-5-14(8-12)6-7-15-9-13(2)10-16(17)11-15/h3,5-9,11-13H,4,10H2,1-2H3/b7-6+
InChIKeyPPWFINYIWKGAJZ-VOTSOKGWSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene (CID 170147091) is 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene is CC1C=C(/C=C/C2=CC(C)CC(F)=C2)C=CC1.
What is the InChIKey of 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene?
The InChIKey is PPWFINYIWKGAJZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19F/c1-12-4-3-5-14(8-12)6-7-15-9-13(2)10-16(17)11-15/h3,5-9,11-13H,4,10H2,1-2H3/b7-6+.
What are the key properties of 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene?
1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene has a molecular weight of 230.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-3-[(E)-2-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 170147091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).