3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol

C21H22F3NO — CID 123821136

IUPAC3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol
SMILESOCCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H22F3NO/c22-21(23,24)17-5-2-14(3-6-17)15-4-7-18-16-8-10-25(9-1-11-26)20(13-16)19(18)12-15/h2-7,12,16,20,26H,1,8-11,13H2
InChIKeyDYYGKMZHHOOCGT-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.99
Rot. Bonds4

About 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol

3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol (PubChem CID 123821136) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol
PubChem CID123821136
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol
SMILESOCCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H22F3NO/c22-21(23,24)17-5-2-14(3-6-17)15-4-7-18-16-8-10-25(9-1-11-26)20(13-16)19(18)12-15/h2-7,12,16,20,26H,1,8-11,13H2
InChIKeyDYYGKMZHHOOCGT-UHFFFAOYSA-N
XLogP4.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol?
The IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol (CID 123821136) is 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol?
The canonical SMILES for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol is OCCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol?
The InChIKey is DYYGKMZHHOOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c22-21(23,24)17-5-2-14(3-6-17)15-4-7-18-16-8-10-25(9-1-11-26)20(13-16)19(18)12-15/h2-7,12,16,20,26H,1,8-11,13H2.
What are the key properties of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol?
3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol has a molecular weight of 361.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-ol is sourced from PubChem (CID 123821136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).