2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C20H18F3NO — CID 71715042

IUPAC2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)OCC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)18-15-9-5-11-17-19(15)24(12-13-25-17)16(18)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2
InChIKeyVPLAFDBAMQZJCW-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.23
Rot. Bonds4

About 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 71715042) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID71715042
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)OCC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)18-15-9-5-11-17-19(15)24(12-13-25-17)16(18)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2
InChIKeyVPLAFDBAMQZJCW-UHFFFAOYSA-N
XLogP5.23
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene
CID 10198481
4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-11-ol
CID 70153323
1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
CID 59972687
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
2-[(14-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)oxy]acetonitrile
CID 70149612
benzene;ethane;2-(4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-11-yloxy)ethanamine
CID 142820682
3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
CID 110064521
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827761
6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11(16)-tetraene
CID 22735883
4-phenylbutylbenzene
CID 141301927
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 71715042) is 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is FC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)OCC2.
What is the InChIKey of 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is VPLAFDBAMQZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c21-20(22,23)18-15-9-5-11-17-19(15)24(12-13-25-17)16(18)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2.
What are the key properties of 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 345.36 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-3-(trifluoromethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 71715042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).