1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene

C11H13F5 — CID 88990011

IUPAC1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(CCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5/c1-8-2-4-9(5-3-8)6-7-10(12,13)11(14,15)16/h2,4H,3,5-7H2,1H3
InChIKeyKEDQKMUYTYRXFW-UHFFFAOYSA-N
MW240.21 g/mol
LogP4.63
Rot. Bonds3

About 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene

1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene (PubChem CID 88990011) has the molecular formula C11H13F5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene
PubChem CID88990011
Molecular FormulaC11H13F5
Molecular Weight240.21 g/mol
Exact Mass240.09
IUPAC Name1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(CCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5/c1-8-2-4-9(5-3-8)6-7-10(12,13)11(14,15)16/h2,4H,3,5-7H2,1H3
InChIKeyKEDQKMUYTYRXFW-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene (CID 88990011) is 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene is CC1=CC=C(CCC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene?
The InChIKey is KEDQKMUYTYRXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5/c1-8-2-4-9(5-3-8)6-7-10(12,13)11(14,15)16/h2,4H,3,5-7H2,1H3.
What are the key properties of 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene?
1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene has a molecular weight of 240.21 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3,3,4,4,4-pentafluorobutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 88990011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).