(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol

C18H16F3NO — CID 15483087

IUPAC(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol
SMILESO[C@@]1(C(F)(F)F)c2cccc3c2N(CCC3)[C@@H]1c1ccccc1
InChIInChI=1S/C18H16F3NO/c19-18(20,21)17(23)14-10-4-8-12-9-5-11-22(15(12)14)16(17)13-6-2-1-3-7-13/h1-4,6-8,10,16,23H,5,9,11H2/t16-,17+/m1/s1
InChIKeyUBJOGFXJQDJCCO-SJORKVTESA-N
MW319.33 g/mol
LogP3.94
Rot. Bonds1

About (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol

(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol (PubChem CID 15483087) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol
PubChem CID15483087
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol
SMILESO[C@@]1(C(F)(F)F)c2cccc3c2N(CCC3)[C@@H]1c1ccccc1
InChIInChI=1S/C18H16F3NO/c19-18(20,21)17(23)14-10-4-8-12-9-5-11-22(15(12)14)16(17)13-6-2-1-3-7-13/h1-4,6-8,10,16,23H,5,9,11H2/t16-,17+/m1/s1
InChIKeyUBJOGFXJQDJCCO-SJORKVTESA-N
XLogP3.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
CID 71817777
(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
(1S)-1-[(3R)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 125482551
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 139217264
1-(1-methyl-2,3-dihydroindol-7-yl)cyclopropan-1-ol
CID 117281567
2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 14090452
(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 71605341
15-methyl-12-oxa-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 156782842
(2R,3S)-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 132528343
2-(3,4-dihydro-2H-quinolin-1-yl)-1-ethyl-2,3-dihydroinden-1-amine
CID 43830975

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol?
The IUPAC name of (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol (CID 15483087) is (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol.
What is the SMILES notation for (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol?
The canonical SMILES for (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol is O[C@@]1(C(F)(F)F)c2cccc3c2N(CCC3)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol?
The InChIKey is UBJOGFXJQDJCCO-SJORKVTESA-N. The full InChI is InChI=1S/C18H16F3NO/c19-18(20,21)17(23)14-10-4-8-12-9-5-11-22(15(12)14)16(17)13-6-2-1-3-7-13/h1-4,6-8,10,16,23H,5,9,11H2/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol?
(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol has a molecular weight of 319.33 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol is sourced from PubChem (CID 15483087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).