3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene

C17H27F — CID 19028471

IUPAC3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCC1CCC(C2(F)C=CCC=C2)CC1
InChIInChI=1S/C17H27F/c1-2-3-5-8-15-9-11-16(12-10-15)17(18)13-6-4-7-14-17/h6-7,13-16H,2-5,8-12H2,1H3
InChIKeyKDUIXQCWYFBDHF-UHFFFAOYSA-N
MW250.40 g/mol
LogP5.60
Rot. Bonds5

About 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene

3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene (PubChem CID 19028471) has the molecular formula C17H27F and a molecular weight of 250.40 g/mol. Its IUPAC name is 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene
PubChem CID19028471
Molecular FormulaC17H27F
Molecular Weight250.40 g/mol
Exact Mass250.21
IUPAC Name3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCC1CCC(C2(F)C=CCC=C2)CC1
InChIInChI=1S/C17H27F/c1-2-3-5-8-15-9-11-16(12-10-15)17(18)13-6-4-7-14-17/h6-7,13-16H,2-5,8-12H2,1H3
InChIKeyKDUIXQCWYFBDHF-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene?
The IUPAC name of 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene (CID 19028471) is 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene is CCCCCC1CCC(C2(F)C=CCC=C2)CC1.
What is the InChIKey of 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene?
The InChIKey is KDUIXQCWYFBDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F/c1-2-3-5-8-15-9-11-16(12-10-15)17(18)13-6-4-7-14-17/h6-7,13-16H,2-5,8-12H2,1H3.
What are the key properties of 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene?
3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene has a molecular weight of 250.40 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(4-pentylcyclohexyl)cyclohexa-1,4-diene is sourced from PubChem (CID 19028471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).