1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene

C29H28F6O2 — CID 134222364

IUPAC1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(OCF)c(F)c4)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C29H28F6O2/c1-2-3-18-4-11-24(25(31)14-18)20-7-12-23(26(32)15-20)19-5-8-21(9-6-19)29(34,35)37-22-10-13-28(36-17-30)27(33)16-22/h4,7,10-16,19,21H,2-3,5-6,8-9,17H2,1H3
InChIKeyPLXVSDRPRSNBIH-UHFFFAOYSA-N
MW522.53 g/mol
LogP8.97
Rot. Bonds9

About 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene

1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene (PubChem CID 134222364) has the molecular formula C29H28F6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene
PubChem CID134222364
Molecular FormulaC29H28F6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(OCF)c(F)c4)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C29H28F6O2/c1-2-3-18-4-11-24(25(31)14-18)20-7-12-23(26(32)15-20)19-5-8-21(9-6-19)29(34,35)37-22-10-13-28(36-17-30)27(33)16-22/h4,7,10-16,19,21H,2-3,5-6,8-9,17H2,1H3
InChIKeyPLXVSDRPRSNBIH-UHFFFAOYSA-N
XLogP8.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118601479
5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 143908554
1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene
CID 123623373
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
2-[4-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propylpyridine
CID 134222412
2,3-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]-4-(4-propylcyclohexyl)benzene
CID 118595774
4-but-3-enyl-1-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-2-fluorobenzene
CID 139749265
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 89280301
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 59329592
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene?
The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene (CID 134222364) is 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene.
What is the SMILES notation for 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene?
The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene is CCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(OCF)c(F)c4)CC3)c(F)c2)c(F)c1.
What is the InChIKey of 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene?
The InChIKey is PLXVSDRPRSNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O2/c1-2-3-18-4-11-24(25(31)14-18)20-7-12-23(26(32)15-20)19-5-8-21(9-6-19)29(34,35)37-22-10-13-28(36-17-30)27(33)16-22/h4,7,10-16,19,21H,2-3,5-6,8-9,17H2,1H3.
What are the key properties of 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene?
1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene has a molecular weight of 522.53 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene is sourced from PubChem (CID 134222364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).