4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile

C27H18F4N2O3 — CID 139516373

IUPAC4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OC(N)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C27H18F4N2O3/c28-24-15-21(9-14-25(24)36-27(29,30)31)20-7-12-23(13-8-20)35-26(33)34-22-10-5-19(6-11-22)18-3-1-17(16-32)2-4-18/h1-15,26H,33H2
InChIKeySKBWEPFDLVWTKV-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.63
Rot. Bonds7

About 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile

4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile (PubChem CID 139516373) has the molecular formula C27H18F4N2O3 and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
PubChem CID139516373
Molecular FormulaC27H18F4N2O3
Molecular Weight494.44 g/mol
Exact Mass494.13
IUPAC Name4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OC(N)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1
InChIInChI=1S/C27H18F4N2O3/c28-24-15-21(9-14-25(24)36-27(29,30)31)20-7-12-23(13-8-20)35-26(33)34-22-10-5-19(6-11-22)18-3-1-17(16-32)2-4-18/h1-15,26H,33H2
InChIKeySKBWEPFDLVWTKV-UHFFFAOYSA-N
XLogP6.63
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
CID 145100592
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 59583309
4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
CID 131868826
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596

Frequently Asked Questions

What is the IUPAC name of 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile (CID 139516373) is 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OC(N)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile?
The InChIKey is SKBWEPFDLVWTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N2O3/c28-24-15-21(9-14-25(24)36-27(29,30)31)20-7-12-23(13-8-20)35-26(33)34-22-10-5-19(6-11-22)18-3-1-17(16-32)2-4-18/h1-15,26H,33H2.
What are the key properties of 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile?
4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile has a molecular weight of 494.44 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 139516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).