1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol

C19H12F5NO2 — CID 164935906

IUPAC1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2CCCC4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C19H12F5NO2/c1-25-11-7-10(20)8-12(9-11)27-15-5-4-14-16-13(15)3-2-6-17(16,26)19(23,24)18(14,21)22/h4-5,7-9,26H,2-3,6H2
InChIKeyAQIVFCUGOZMLJV-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.43
Rot. Bonds2

About 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol

1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol (PubChem CID 164935906) has the molecular formula C19H12F5NO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
PubChem CID164935906
Molecular FormulaC19H12F5NO2
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2CCCC4(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C19H12F5NO2/c1-25-11-7-10(20)8-12(9-11)27-15-5-4-14-16-13(15)3-2-6-17(16,26)19(23,24)18(14,21)22/h4-5,7-9,26H,2-3,6H2
InChIKeyAQIVFCUGOZMLJV-UHFFFAOYSA-N
XLogP5.43
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol with MolForge

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Related Compounds

3-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
1,1,2,2,4,4-hexafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylene-3a,5-diol
CID 164935907
(3aS)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aS,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5R)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol
CID 167626837
(4S,5S,6S)-2,2,3,3,5,6-hexafluoro-8-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-4-ol
CID 158335506
(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
CID 164793018
4-amino-5,5,6,6-tetrafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-ol
CID 155641094
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-oxo-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile;5,5,6,6,10-pentafluoro-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 165083078
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
CID 160684625
5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
CID 159288935

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol?
The IUPAC name of 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol (CID 164935906) is 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol is [C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2CCCC4(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol?
The InChIKey is AQIVFCUGOZMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2/c1-25-11-7-10(20)8-12(9-11)27-15-5-4-14-16-13(15)3-2-6-17(16,26)19(23,24)18(14,21)22/h4-5,7-9,26H,2-3,6H2.
What are the key properties of 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol?
1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol has a molecular weight of 381.30 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol is sourced from PubChem (CID 164935906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).