6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride

C18H26ClFO — CID 151920032

IUPAC6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCCCC1CCC(CCC2(F)C=CC=CC2C(=O)Cl)CC1
InChIInChI=1S/C18H26ClFO/c1-2-5-14-7-9-15(10-8-14)11-13-18(20)12-4-3-6-16(18)17(19)21/h3-4,6,12,14-16H,2,5,7-11,13H2,1H3
InChIKeySWONIYAPKGRGRK-UHFFFAOYSA-N
MW312.86 g/mol
LogP5.59
Rot. Bonds6

About 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride

6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 151920032) has the molecular formula C18H26ClFO and a molecular weight of 312.86 g/mol. Its IUPAC name is 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID151920032
Molecular FormulaC18H26ClFO
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCCCC1CCC(CCC2(F)C=CC=CC2C(=O)Cl)CC1
InChIInChI=1S/C18H26ClFO/c1-2-5-14-7-9-15(10-8-14)11-13-18(20)12-4-3-6-16(18)17(19)21/h3-4,6,12,14-16H,2,5,7-11,13H2,1H3
InChIKeySWONIYAPKGRGRK-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.86
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride (CID 151920032) is 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride is CCCC1CCC(CCC2(F)C=CC=CC2C(=O)Cl)CC1.
What is the InChIKey of 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is SWONIYAPKGRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFO/c1-2-5-14-7-9-15(10-8-14)11-13-18(20)12-4-3-6-16(18)17(19)21/h3-4,6,12,14-16H,2,5,7-11,13H2,1H3.
What are the key properties of 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride?
6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 312.86 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-[2-(4-propylcyclohexyl)ethyl]cyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 151920032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).