3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile

C20H12F5NO2 — CID 155214315

IUPAC3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2C2(CC2)CC4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C20H12F5NO2/c21-11-5-10(8-26)6-12(7-11)28-14-2-1-13-15-16(14)17(3-4-17)9-18(15,27)20(24,25)19(13,22)23/h1-2,5-7,27H,3-4,9H2
InChIKeyFJODMIGZWNEGQW-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.85
Rot. Bonds2

About 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile

3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile (PubChem CID 155214315) has the molecular formula C20H12F5NO2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile
PubChem CID155214315
Molecular FormulaC20H12F5NO2
Molecular Weight393.31 g/mol
Exact Mass393.08
IUPAC Name3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c4c2C2(CC2)CC4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C20H12F5NO2/c21-11-5-10(8-26)6-12(7-11)28-14-2-1-13-15-16(14)17(3-4-17)9-18(15,27)20(24,25)19(13,22)23/h1-2,5-7,27H,3-4,9H2
InChIKeyFJODMIGZWNEGQW-UHFFFAOYSA-N
XLogP4.85
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile with MolForge

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Related Compounds

Imdatifan
CID 155214362
3-fluoro-5-(((1R,2S,2aS)-1,2,3,3,4,4-hexafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155232523
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214321
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214331
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-1-methylene-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214338
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214350
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214360
(R)-3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-1-methylene-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214367
3-fluoro-5-(((1R,2R,2aS)-1,2,3,3,4,4-hexafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155232190
(3R)-7-(3,5-difluorophenoxy)-3-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 117947126

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile (CID 155214315) is 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile is N#Cc1cc(F)cc(Oc2ccc3c4c2C2(CC2)CC4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile?
The InChIKey is FJODMIGZWNEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO2/c21-11-5-10(8-26)6-12(7-11)28-14-2-1-13-15-16(14)17(3-4-17)9-18(15,27)20(24,25)19(13,22)23/h1-2,5-7,27H,3-4,9H2.
What are the key properties of 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile?
3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile has a molecular weight of 393.31 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2',2',3',3'-tetrafluoro-4'-hydroxyspiro[cyclopropane-1,6'-tricyclo[5.3.1.04,11]undeca-1(11),7,9-triene]-8'-yl)oxybenzonitrile is sourced from PubChem (CID 155214315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).