1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene

C46H66F4O — CID 57022347

IUPAC1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C46H66F4O/c1-3-5-9-31-15-19-33(20-16-31)35-23-27-37(28-24-35)45(39-11-7-13-41(47)43(39)49)51-46(40-12-8-14-42(48)44(40)50)38-29-25-36(26-30-38)34-21-17-32(18-22-34)10-6-4-2/h7-8,11-14,31-38,45-46H,3-6,9-10,15-30H2,1-2H3
InChIKeyYLDACYVNQBEMEA-UHFFFAOYSA-N
MW711.03 g/mol
LogP14.65
Rot. Bonds14

About 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene

1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene (PubChem CID 57022347) has the molecular formula C46H66F4O and a molecular weight of 711.03 g/mol. Its IUPAC name is 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
PubChem CID57022347
Molecular FormulaC46H66F4O
Molecular Weight711.03 g/mol
Exact Mass710.50
IUPAC Name1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1
InChIInChI=1S/C46H66F4O/c1-3-5-9-31-15-19-33(20-16-31)35-23-27-37(28-24-35)45(39-11-7-13-41(47)43(39)49)51-46(40-12-8-14-42(48)44(40)50)38-29-25-36(26-30-38)34-21-17-32(18-22-34)10-6-4-2/h7-8,11-14,31-38,45-46H,3-6,9-10,15-30H2,1-2H3
InChIKeyYLDACYVNQBEMEA-UHFFFAOYSA-N
XLogP14.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.03
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
CID 57036678
(4-butylcyclohexyl)-(2,3-difluorophenyl)methanamine
CID 115861911
(4-butylcyclohexyl)-(2-fluorophenyl)methanamine
CID 115827979
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
1-(4-butylcyclohexyl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 115859834
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762
(4-butylcyclohexyl)-(2,5-difluorophenyl)methanamine
CID 43100104
(4-butylcyclohexyl)-(5-fluoro-2-methoxyphenyl)methanol
CID 63426635
3-cyclopropyl-1-(2,3-difluorophenyl)propan-1-ol
CID 115810816
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
(1S)-2-cyclopropyl-1-(2,3-difluorophenyl)ethanamine
CID 131113466

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene (CID 57022347) is 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene is CCCCC1CCC(C2CCC(C(OC(c3cccc(F)c3F)C3CCC(C4CCC(CCCC)CC4)CC3)c3cccc(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
The InChIKey is YLDACYVNQBEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66F4O/c1-3-5-9-31-15-19-33(20-16-31)35-23-27-37(28-24-35)45(39-11-7-13-41(47)43(39)49)51-46(40-12-8-14-42(48)44(40)50)38-29-25-36(26-30-38)34-21-17-32(18-22-34)10-6-4-2/h7-8,11-14,31-38,45-46H,3-6,9-10,15-30H2,1-2H3.
What are the key properties of 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene?
1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene has a molecular weight of 711.03 g/mol, XLogP of 14.65, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 57022347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).