2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene

C27H35F3O — CID 58141552

IUPAC2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
SMILESCCCCCCOc1ccc(C2CCC(CCc3ccc(C)c(F)c3F)CC2)cc1F
InChIInChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(18-24(25)28)21-12-8-20(9-13-21)10-14-22-11-7-19(2)26(29)27(22)30/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3
InChIKeyKAXZWNZQTGOWIF-UHFFFAOYSA-N
MW432.57 g/mol
LogP8.28
Rot. Bonds10

About 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene

2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene (PubChem CID 58141552) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
PubChem CID58141552
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
SMILESCCCCCCOc1ccc(C2CCC(CCc3ccc(C)c(F)c3F)CC2)cc1F
InChIInChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(18-24(25)28)21-12-8-20(9-13-21)10-14-22-11-7-19(2)26(29)27(22)30/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3
InChIKeyKAXZWNZQTGOWIF-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
CID 58140629
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene (CID 58141552) is 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene is CCCCCCOc1ccc(C2CCC(CCc3ccc(C)c(F)c3F)CC2)cc1F.
What is the InChIKey of 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene?
The InChIKey is KAXZWNZQTGOWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O/c1-3-4-5-6-17-31-25-16-15-23(18-24(25)28)21-12-8-20(9-13-21)10-14-22-11-7-19(2)26(29)27(22)30/h7,11,15-16,18,20-21H,3-6,8-10,12-14,17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene?
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene has a molecular weight of 432.57 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene is sourced from PubChem (CID 58141552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).