1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene

C15H16F2 — CID 146578624

IUPAC1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene
SMILESCc1cc(CC2=C(F)C=CCC2)cc(F)c1C
InChIInChI=1S/C15H16F2/c1-10-7-12(9-15(17)11(10)2)8-13-5-3-4-6-14(13)16/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyNKBVTZGKEDCMBQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.56
Rot. Bonds2

About 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene

1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene (PubChem CID 146578624) has the molecular formula C15H16F2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene
PubChem CID146578624
Molecular FormulaC15H16F2
Molecular Weight234.29 g/mol
Exact Mass234.12
IUPAC Name1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene
SMILESCc1cc(CC2=C(F)C=CCC2)cc(F)c1C
InChIInChI=1S/C15H16F2/c1-10-7-12(9-15(17)11(10)2)8-13-5-3-4-6-14(13)16/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyNKBVTZGKEDCMBQ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene?
The IUPAC name of 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene (CID 146578624) is 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene is Cc1cc(CC2=C(F)C=CCC2)cc(F)c1C.
What is the InChIKey of 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene?
The InChIKey is NKBVTZGKEDCMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2/c1-10-7-12(9-15(17)11(10)2)8-13-5-3-4-6-14(13)16/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene?
1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene has a molecular weight of 234.29 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]-2,3-dimethylbenzene is sourced from PubChem (CID 146578624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).