1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene

C11H17F — CID 143594050

IUPAC1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene
SMILESCCCC(F)C1=CC=C(C)CC1
InChIInChI=1S/C11H17F/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyCQMOBFHECHLJCQ-UHFFFAOYSA-N
MW168.25 g/mol
LogP3.79
Rot. Bonds3

About 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene

1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene (PubChem CID 143594050) has the molecular formula C11H17F and a molecular weight of 168.25 g/mol. Its IUPAC name is 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene
PubChem CID143594050
Molecular FormulaC11H17F
Molecular Weight168.25 g/mol
Exact Mass168.13
IUPAC Name1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene
SMILESCCCC(F)C1=CC=C(C)CC1
InChIInChI=1S/C11H17F/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyCQMOBFHECHLJCQ-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene (CID 143594050) is 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene is CCCC(F)C1=CC=C(C)CC1.
What is the InChIKey of 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is CQMOBFHECHLJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5,7,11H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene?
1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 168.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorobutyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143594050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).