4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol

C23H16F5NO2 — CID 139354929

IUPAC4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
SMILESOc1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C23H16F5NO2/c24-20-8-19(23(26,27)28)17(15-2-1-14(30)7-21(15)25)5-13(20)10-31-22-6-12-3-11-4-16(11)18(12)9-29-22/h1-2,5-9,11,16,30H,3-4,10H2
InChIKeySEFPPXCWEUHBKH-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.99
Rot. Bonds4

About 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol

4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol (PubChem CID 139354929) has the molecular formula C23H16F5NO2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
PubChem CID139354929
Molecular FormulaC23H16F5NO2
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Name4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
SMILESOc1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C23H16F5NO2/c24-20-8-19(23(26,27)28)17(15-2-1-14(30)7-21(15)25)5-13(20)10-31-22-6-12-3-11-4-16(11)18(12)9-29-22/h1-2,5-9,11,16,30H,3-4,10H2
InChIKeySEFPPXCWEUHBKH-UHFFFAOYSA-N
XLogP5.99
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide
CID 144844545
8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 139354897
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
CID 144844597
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid
CID 144844548
8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825588
4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate
CID 144825723
8-[[6-fluoro-1-pyrazol-1-yl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144962322
5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-6-fluoro-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 144962455
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118086623
8-[[1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-4-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144962458
4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
CID 144562973

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol?
The IUPAC name of 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol (CID 139354929) is 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol.
What is the SMILES notation for 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol?
The canonical SMILES for 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol is Oc1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol?
The InChIKey is SEFPPXCWEUHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO2/c24-20-8-19(23(26,27)28)17(15-2-1-14(30)7-21(15)25)5-13(20)10-31-22-6-12-3-11-4-16(11)18(12)9-29-22/h1-2,5-9,11,16,30H,3-4,10H2.
What are the key properties of 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol?
4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol has a molecular weight of 433.38 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol is sourced from PubChem (CID 139354929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).