4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol

C18H14F3NO2 — CID 90886486

IUPAC4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-12,23-24H,6-7H2
InChIKeyMKWUFFKLBWUPLU-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.44
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol

4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol (PubChem CID 90886486) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
PubChem CID90886486
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-12,23-24H,6-7H2
InChIKeyMKWUFFKLBWUPLU-UHFFFAOYSA-N
XLogP4.44
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
2-[3,5-Bis(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54495389
4-[3-(Trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 90696552
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90715851
(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90720303
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90776264

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol (CID 90886486) is 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1C=CC2C12CC2.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol?
The InChIKey is MKWUFFKLBWUPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-18(20,21)9-2-1-3-10(8-9)22-15(23)13-11-4-5-12(14(13)16(22)24)17(11)6-7-17/h1-5,8,11-12,23-24H,6-7H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol?
4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol has a molecular weight of 333.31 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol is sourced from PubChem (CID 90886486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).