1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene

C9H11F3 — CID 67541333

IUPAC1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene
SMILESFC(F)(F)CCCC1=CC=CC1
InChIInChI=1S/C9H11F3/c10-9(11,12)7-3-6-8-4-1-2-5-8/h1-2,4H,3,5-7H2
InChIKeyKAFWXSFMQQPYEH-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.61
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene

1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene (PubChem CID 67541333) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene
PubChem CID67541333
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene
SMILESFC(F)(F)CCCC1=CC=CC1
InChIInChI=1S/C9H11F3/c10-9(11,12)7-3-6-8-4-1-2-5-8/h1-2,4H,3,5-7H2
InChIKeyKAFWXSFMQQPYEH-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene (CID 67541333) is 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene is FC(F)(F)CCCC1=CC=CC1.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene?
The InChIKey is KAFWXSFMQQPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c10-9(11,12)7-3-6-8-4-1-2-5-8/h1-2,4H,3,5-7H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene?
1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)cyclopenta-1,3-diene is sourced from PubChem (CID 67541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).