4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C16H14F3NO3 — CID 90696552

IUPAC4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2CC1O
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)8-2-1-3-9(6-8)20-14(22)12-7-4-10(11(21)5-7)13(12)15(20)23/h1-3,6-7,10-11,21-23H,4-5H2
InChIKeyVSGXRUHQZHPAPR-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.24
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 90696552) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID90696552
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2CC1O
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)8-2-1-3-9(6-8)20-14(22)12-7-4-10(11(21)5-7)13(12)15(20)23/h1-3,6-7,10-11,21-23H,4-5H2
InChIKeyVSGXRUHQZHPAPR-UHFFFAOYSA-N
XLogP3.24
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90783164
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90856034
(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol
CID 90870517
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
5-(Hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90905652
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 90696552) is 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2CC1O.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is VSGXRUHQZHPAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)8-2-1-3-9(6-8)20-14(22)12-7-4-10(11(21)5-7)13(12)15(20)23/h1-3,6-7,10-11,21-23H,4-5H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 325.29 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 90696552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).