1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene

C25H34F2O — CID 68646201

IUPAC1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
SMILESCCCCC1CCC(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H34F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h16-21H,3-9,11-14H2,1-2H3
InChIKeyCXAPZNZHOAVBJF-UHFFFAOYSA-N
MW388.54 g/mol
LogP7.13
Rot. Bonds5

About 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 68646201) has the molecular formula C25H34F2O and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
PubChem CID68646201
Molecular FormulaC25H34F2O
Molecular Weight388.54 g/mol
Exact Mass388.26
IUPAC Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
SMILESCCCCC1CCC(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H34F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h16-21H,3-9,11-14H2,1-2H3
InChIKeyCXAPZNZHOAVBJF-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene (CID 68646201) is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene is CCCCC1CCC(C2CCC(C#Cc3ccc(OC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is CXAPZNZHOAVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h16-21H,3-9,11-14H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 388.54 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 68646201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).