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

C18H11F5N2O2 — CID 155641094

IUPAC4-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
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2C(O)CC4(N)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H11F5N2O2/c1-25-9-4-8(19)5-10(6-9)27-13-3-2-11-15-14(13)12(26)7-16(15,24)18(22,23)17(11,20)21/h2-6,12,26H,7,24H2
InChIKeyZRZSJWBNMQANCW-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.50
Rot. Bonds2

About 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

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 (PubChem CID 155641094) has the molecular formula C18H11F5N2O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID155641094
Molecular FormulaC18H11F5N2O2
Molecular Weight382.29 g/mol
Exact Mass382.07
IUPAC Name4-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
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2C(O)CC4(N)C(F)(F)C3(F)F)c1
InChIInChI=1S/C18H11F5N2O2/c1-25-9-4-8(19)5-10(6-9)27-13-3-2-11-15-14(13)12(26)7-16(15,24)18(22,23)17(11,20)21/h2-6,12,26H,7,24H2
InChIKeyZRZSJWBNMQANCW-UHFFFAOYSA-N
XLogP4.50
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,1,2,2,4,4-hexafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylene-3a,5-diol
CID 164935907
(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
(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
(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
1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
CID 164935906
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-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
CID 159288935
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
CID 160684625
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-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-methyl-5-[[(4R,6S)-2,2,3,3,6-pentafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
CID 155232168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(F)cc(Oc2ccc3c4c2C(O)CC4(N)C(F)(F)C3(F)F)c1.
What is the InChIKey of 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?
The InChIKey is ZRZSJWBNMQANCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O2/c1-25-9-4-8(19)5-10(6-9)27-13-3-2-11-15-14(13)12(26)7-16(15,24)18(22,23)17(11,20)21/h2-6,12,26H,7,24H2.
What are the key properties of 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?
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 has a molecular weight of 382.29 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155641094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).