1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene

C37H40F4O5 — CID 102208232

IUPAC1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
SMILESFc1ccc(-c2ccc(OCCCCCCOc3ccccc3OCCCCCCOc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H40F4O5/c38-31-17-13-29(14-18-31)30-15-19-32(20-16-30)42-25-7-1-3-9-27-44-35-11-5-6-12-36(35)45-28-10-4-2-8-26-43-33-21-23-34(24-22-33)46-37(39,40)41/h5-6,11-24H,1-4,7-10,25-28H2
InChIKeyDGTXMOUAZPMRMC-UHFFFAOYSA-N
MW640.71 g/mol
LogP10.43
Rot. Bonds20

About 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene

1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene (PubChem CID 102208232) has the molecular formula C37H40F4O5 and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
PubChem CID102208232
Molecular FormulaC37H40F4O5
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
SMILESFc1ccc(-c2ccc(OCCCCCCOc3ccccc3OCCCCCCOc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H40F4O5/c38-31-17-13-29(14-18-31)30-15-19-32(20-16-30)42-25-7-1-3-9-27-44-35-11-5-6-12-36(35)45-28-10-4-2-8-26-43-33-21-23-34(24-22-33)46-37(39,40)41/h5-6,11-24H,1-4,7-10,25-28H2
InChIKeyDGTXMOUAZPMRMC-UHFFFAOYSA-N
XLogP10.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
6-[2-(trifluoromethoxy)phenoxy]hexan-1-ol
CID 104856727
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 59583309

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene (CID 102208232) is 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene is Fc1ccc(-c2ccc(OCCCCCCOc3ccccc3OCCCCCCOc3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene?
The InChIKey is DGTXMOUAZPMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4O5/c38-31-17-13-29(14-18-31)30-15-19-32(20-16-30)42-25-7-1-3-9-27-44-35-11-5-6-12-36(35)45-28-10-4-2-8-26-43-33-21-23-34(24-22-33)46-37(39,40)41/h5-6,11-24H,1-4,7-10,25-28H2.
What are the key properties of 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene?
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene has a molecular weight of 640.71 g/mol, XLogP of 10.43, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene is sourced from PubChem (CID 102208232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).