(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene

C13H16F2N2 — CID 118364458

IUPAC(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
SMILESFC(F)[C@H]1CCN2CCNCc3cccc1c32
InChIInChI=1S/C13H16F2N2/c14-13(15)11-4-6-17-7-5-16-8-9-2-1-3-10(11)12(9)17/h1-3,11,13,16H,4-8H2/t11-/m0/s1
InChIKeyJRTJSGVEZALTTM-NSHDSACASA-N
MW238.28 g/mol
LogP2.35
Rot. Bonds1

About (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene

(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene (PubChem CID 118364458) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene.

Molecular Properties

Compound Name(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
PubChem CID118364458
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
SMILESFC(F)[C@H]1CCN2CCNCc3cccc1c32
InChIInChI=1S/C13H16F2N2/c14-13(15)11-4-6-17-7-5-16-8-9-2-1-3-10(11)12(9)17/h1-3,11,13,16H,4-8H2/t11-/m0/s1
InChIKeyJRTJSGVEZALTTM-NSHDSACASA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(trifluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364510
4-cyclobutyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364424
(12S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 132502238
(8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 10149473
(2S,8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 16736934
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
CID 90724531
5-cyclopropyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055341
(2S,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055320
(11R,16S)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 137458700
cyclopropyl(1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-4-yl)methanone
CID 73388469
4,4-dimethyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 86712750
[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
CID 58645367

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The IUPAC name of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene (CID 118364458) is (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene.
What is the SMILES notation for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The canonical SMILES for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene is FC(F)[C@H]1CCN2CCNCc3cccc1c32.
What is the InChIKey of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The InChIKey is JRTJSGVEZALTTM-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2/c14-13(15)11-4-6-17-7-5-16-8-9-2-1-3-10(11)12(9)17/h1-3,11,13,16H,4-8H2/t11-/m0/s1.
What are the key properties of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene has a molecular weight of 238.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene is sourced from PubChem (CID 118364458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).