1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene

C15H14F2 — CID 134254276

IUPAC1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(c2ccc(C)c(F)c2)C=C(F)C1
InChIInChI=1S/C15H14F2/c1-10-3-5-12(8-14(16)7-10)13-6-4-11(2)15(17)9-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXTLXGEIFHFEVTL-UHFFFAOYSA-N
MW232.27 g/mol
LogP4.72
Rot. Bonds1

About 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene

1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene (PubChem CID 134254276) has the molecular formula C15H14F2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene
PubChem CID134254276
Molecular FormulaC15H14F2
Molecular Weight232.27 g/mol
Exact Mass232.11
IUPAC Name1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(c2ccc(C)c(F)c2)C=C(F)C1
InChIInChI=1S/C15H14F2/c1-10-3-5-12(8-14(16)7-10)13-6-4-11(2)15(17)9-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXTLXGEIFHFEVTL-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene (CID 134254276) is 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene is CC1=CC=C(c2ccc(C)c(F)c2)C=C(F)C1.
What is the InChIKey of 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene?
The InChIKey is XTLXGEIFHFEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2/c1-10-3-5-12(8-14(16)7-10)13-6-4-11(2)15(17)9-13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene?
1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene has a molecular weight of 232.27 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-fluoro-4-methylphenyl)-6-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 134254276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).