4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline

C21H22F3N3 — CID 69434841

IUPAC4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3/c22-21(23,24)18-10-14(25)3-4-15(18)13-8-12-2-1-7-27-19-5-6-26-11-17(19)16(9-13)20(12)27/h3-4,8-10,17,19,26H,1-2,5-7,11,25H2/t17-,19-/m0/s1
InChIKeyNONOQGYUTBTADN-HKUYNNGSSA-N
MW373.42 g/mol
LogP4.17
Rot. Bonds1

About 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline

4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline (PubChem CID 69434841) has the molecular formula C21H22F3N3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline
PubChem CID69434841
Molecular FormulaC21H22F3N3
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC Name4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3/c22-21(23,24)18-10-14(25)3-4-15(18)13-8-12-2-1-7-27-19-5-6-26-11-17(19)16(9-13)20(12)27/h3-4,8-10,17,19,26H,1-2,5-7,11,25H2/t17-,19-/m0/s1
InChIKeyNONOQGYUTBTADN-HKUYNNGSSA-N
XLogP4.17
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline (CID 69434841) is 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline is Nc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline?
The InChIKey is NONOQGYUTBTADN-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22F3N3/c22-21(23,24)18-10-14(25)3-4-15(18)13-8-12-2-1-7-27-19-5-6-26-11-17(19)16(9-13)20(12)27/h3-4,8-10,17,19,26H,1-2,5-7,11,25H2/t17-,19-/m0/s1.
What are the key properties of 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline?
4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline has a molecular weight of 373.42 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 69434841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).