1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene

C21H24F3NO3 — CID 163524419

IUPAC1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N=O
InChIInChI=1S/C21H24F3NO3/c1-2-3-4-5-6-7-14-27-20-15-17(10-13-19(20)25-26)16-8-11-18(12-9-16)28-21(22,23)24/h8-13,15H,2-7,14H2,1H3
InChIKeyDNNJBRXNYPNZPF-UHFFFAOYSA-N
MW395.42 g/mol
LogP7.39
Rot. Bonds11

About 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene

1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 163524419) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID163524419
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N=O
InChIInChI=1S/C21H24F3NO3/c1-2-3-4-5-6-7-14-27-20-15-17(10-13-19(20)25-26)16-8-11-18(12-9-16)28-21(22,23)24/h8-13,15H,2-7,14H2,1H3
InChIKeyDNNJBRXNYPNZPF-UHFFFAOYSA-N
XLogP7.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232

Frequently Asked Questions

What is the IUPAC name of 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene (CID 163524419) is 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene is CCCCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N=O.
What is the InChIKey of 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is DNNJBRXNYPNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-2-3-4-5-6-7-14-27-20-15-17(10-13-19(20)25-26)16-8-11-18(12-9-16)28-21(22,23)24/h8-13,15H,2-7,14H2,1H3.
What are the key properties of 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene?
1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 395.42 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 163524419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).