1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

C21H28F2O — CID 19983671

IUPAC1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-3-5-6-7-16-8-10-17(11-9-16)12-13-18-14-15-19(24-4-2)21(23)20(18)22/h14-17H,3-11H2,1-2H3
InChIKeyBBMSKVBZJZSIIE-UHFFFAOYSA-N
MW334.45 g/mol
LogP6.10
Rot. Bonds6

About 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (PubChem CID 19983671) has the molecular formula C21H28F2O and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
PubChem CID19983671
Molecular FormulaC21H28F2O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-3-5-6-7-16-8-10-17(11-9-16)12-13-18-14-15-19(24-4-2)21(23)20(18)22/h14-17H,3-11H2,1-2H3
InChIKeyBBMSKVBZJZSIIE-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-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
CID 67740517

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (CID 19983671) is 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is CCCCCC1CCC(C#Cc2ccc(OCC)c(F)c2F)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The InChIKey is BBMSKVBZJZSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O/c1-3-5-6-7-16-8-10-17(11-9-16)12-13-18-14-15-19(24-4-2)21(23)20(18)22/h14-17H,3-11H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene 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-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 19983671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).