1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene

C12H9F5 — CID 131983447

IUPAC1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene
SMILESCCC(C)C#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5/c1-3-6(2)4-5-7-8(13)10(15)12(17)11(16)9(7)14/h6H,3H2,1-2H3
InChIKeyHUXIXSONLXOOPR-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.78
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene

1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene (PubChem CID 131983447) has the molecular formula C12H9F5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene
PubChem CID131983447
Molecular FormulaC12H9F5
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene
SMILESCCC(C)C#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5/c1-3-6(2)4-5-7-8(13)10(15)12(17)11(16)9(7)14/h6H,3H2,1-2H3
InChIKeyHUXIXSONLXOOPR-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Pentafluoromethylbenzene
CID 69869
1,3,5-Trifluoro-2,4,6-trimethylbenzene
CID 136195
2,3,5,6-Tetrafluoro-p-xylene
CID 136549
1,2,3,4,5-Pentafluoro-6-(prop-1-en-2-yl)benzene
CID 262948
Benzene, ethylpentafluoro-
CID 602498
Pentafluorophenylacetylene
CID 5245965
Silane, trimethyl[(pentafluorophenyl)ethynyl]-
CID 10467969
Benzene, 1,2-diethynyl-3,4,5,6-tetrafluoro-
CID 10856433
1-Fluoro-4-(pent-1-yn-1-yl)benzene
CID 10866650
Tetra-fluoro-m-xylene
CID 13086351
1-Butyl-2,3,4,5,6-pentafluorobenzene
CID 14092718
1-Cyclohexyl-2,3,4,5,6-pentafluorobenzene
CID 15048646

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene (CID 131983447) is 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene is CCC(C)C#Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene?
The InChIKey is HUXIXSONLXOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5/c1-3-6(2)4-5-7-8(13)10(15)12(17)11(16)9(7)14/h6H,3H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene?
1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene has a molecular weight of 248.19 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene is sourced from PubChem (CID 131983447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).