1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane

C12H9F5 — CID 143571821

IUPAC1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane
SMILESCC12CC(c3c(F)c(F)c(F)c(F)c3F)(C1)C2
InChIInChI=1S/C12H9F5/c1-11-2-12(3-11,4-11)5-6(13)8(15)10(17)9(16)7(5)14/h2-4H2,1H3
InChIKeyVCHQPMBFXQJWOC-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.82
Rot. Bonds1

About 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane

1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane (PubChem CID 143571821) has the molecular formula C12H9F5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane
PubChem CID143571821
Molecular FormulaC12H9F5
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane
SMILESCC12CC(c3c(F)c(F)c(F)c(F)c3F)(C1)C2
InChIInChI=1S/C12H9F5/c1-11-2-12(3-11,4-11)5-6(13)8(15)10(17)9(16)7(5)14/h2-4H2,1H3
InChIKeyVCHQPMBFXQJWOC-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3,5,7-triphenyladamantane
CID 20728636
4-methyl-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
CID 115564450
1-fluoro-3,5,7-trimethyladamantane
CID 23235267
1,1,2,2,3,3,4,4,5,5-decafluoro-6,6-dimethylcyclohexane;ethane;1,2,3,4,5,6-hexafluorobenzene
CID 156740763
2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
CID 143125257
1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorotriphenylene
CID 12871319
1,3,5,7-tetramethyltricyclo[3.3.1.03,7]nonane
CID 140892092
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyridine
CID 163800991
1,1,3,3,4,5,6,7-octafluoro-2-benzofuran
CID 14195971
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-(trifluoromethyl)pyrimidine
CID 147860136
2-methyl-2-(2,3,4,5-tetrafluorophenyl)pyrrolidine
CID 117116945
2-(3,5-dimethyl-1-adamantyl)-5-fluoro-6-methylpyrimidin-4-amine
CID 79990698

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane?
The IUPAC name of 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane (CID 143571821) is 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane?
The canonical SMILES for 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane is CC12CC(c3c(F)c(F)c(F)c(F)c3F)(C1)C2.
What is the InChIKey of 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane?
The InChIKey is VCHQPMBFXQJWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5/c1-11-2-12(3-11,4-11)5-6(13)8(15)10(17)9(16)7(5)14/h2-4H2,1H3.
What are the key properties of 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane?
1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane has a molecular weight of 248.19 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,3,4,5,6-pentafluorophenyl)bicyclo[1.1.1]pentane is sourced from PubChem (CID 143571821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).