1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene

C21H28F2O — CID 19984583

IUPAC1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
SMILESCCCCCOc1ccc(C#CC2CCC(CC)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O/c1-3-5-6-15-24-19-14-13-18(20(22)21(19)23)12-11-17-9-7-16(4-2)8-10-17/h13-14,16-17H,3-10,15H2,1-2H3
InChIKeyDFOZNJMEMYJQKO-UHFFFAOYSA-N
MW334.45 g/mol
LogP6.10
Rot. Bonds6

About 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene

1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene (PubChem CID 19984583) has the molecular formula C21H28F2O and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
PubChem CID19984583
Molecular FormulaC21H28F2O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC Name1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
SMILESCCCCCOc1ccc(C#CC2CCC(CC)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O/c1-3-5-6-15-24-19-14-13-18(20(22)21(19)23)12-11-17-9-7-16(4-2)8-10-17/h13-14,16-17H,3-10,15H2,1-2H3
InChIKeyDFOZNJMEMYJQKO-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140593
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene (CID 19984583) is 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene is CCCCCOc1ccc(C#CC2CCC(CC)CC2)c(F)c1F.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene?
The InChIKey is DFOZNJMEMYJQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O/c1-3-5-6-15-24-19-14-13-18(20(22)21(19)23)12-11-17-9-7-16(4-2)8-10-17/h13-14,16-17H,3-10,15H2,1-2H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene?
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene has a molecular weight of 334.45 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 19984583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).