1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene

C31H33F5O2 — CID 22941265

IUPAC1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccccc3-c3ccc(OC(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H33F5O2/c1-2-3-4-7-21-10-12-22(13-11-21)23-14-17-25(18-15-23)31(35,36)38-28-9-6-5-8-26(28)24-16-19-29(27(32)20-24)37-30(33)34/h5-6,8-9,14-22,30H,2-4,7,10-13H2,1H3
InChIKeyXYQGSEMAKCAYHO-UHFFFAOYSA-N
MW532.59 g/mol
LogP10.08
Rot. Bonds11

About 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene

1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene (PubChem CID 22941265) has the molecular formula C31H33F5O2 and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene
PubChem CID22941265
Molecular FormulaC31H33F5O2
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC Name1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccccc3-c3ccc(OC(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H33F5O2/c1-2-3-4-7-21-10-12-22(13-11-21)23-14-17-25(18-15-23)31(35,36)38-28-9-6-5-8-26(28)24-16-19-29(27(32)20-24)37-30(33)34/h5-6,8-9,14-22,30H,2-4,7,10-13H2,1H3
InChIKeyXYQGSEMAKCAYHO-UHFFFAOYSA-N
XLogP10.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
5-[2-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 22883425
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70229872
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
CID 159915698
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080372
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
CID 20705608
5-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-propylcyclohexyl)phenyl]benzene;5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 161310838
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene?
The IUPAC name of 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene (CID 22941265) is 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene is CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccccc3-c3ccc(OC(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene?
The InChIKey is XYQGSEMAKCAYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5O2/c1-2-3-4-7-21-10-12-22(13-11-21)23-14-17-25(18-15-23)31(35,36)38-28-9-6-5-8-26(28)24-16-19-29(27(32)20-24)37-30(33)34/h5-6,8-9,14-22,30H,2-4,7,10-13H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene?
1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene has a molecular weight of 532.59 g/mol, XLogP of 10.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene is sourced from PubChem (CID 22941265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).