(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C17H13F6NO2 — CID 54254440

IUPAC(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC2C1
InChIInChI=1S/C17H13F6NO2/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-14(25)12-7-1-2-8(3-7)13(12)15(24)26/h4-8,25-26H,1-3H2/t7-,8?/m0/s1
InChIKeyQZADDFKBQMKFRR-JAMMHHFISA-N
MW377.28 g/mol
LogP5.29
Rot. Bonds1

About (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 54254440) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID54254440
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC2C1
InChIInChI=1S/C17H13F6NO2/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-14(25)12-7-1-2-8(3-7)13(12)15(24)26/h4-8,25-26H,1-3H2/t7-,8?/m0/s1
InChIKeyQZADDFKBQMKFRR-JAMMHHFISA-N
XLogP5.29
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
3-[3,5-Bis(trifluoromethyl)phenyl]-3-azabicyclo[3.2.0]hepta-1,4-diene-2,4-diol
CID 53973461
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
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
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
4-[3-(Trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 90696552
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 90701527
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 54254440) is (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC2C1.
What is the InChIKey of (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is QZADDFKBQMKFRR-JAMMHHFISA-N. The full InChI is InChI=1S/C17H13F6NO2/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-14(25)12-7-1-2-8(3-7)13(12)15(24)26/h4-8,25-26H,1-3H2/t7-,8?/m0/s1.
What are the key properties of (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 377.28 g/mol, XLogP of 5.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 54254440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).