3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene

C21H24F3N5 — CID 143674559

IUPAC3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene
SMILESCc1cc2ncc3c(n2n1)CN(C1CCCC(N)C1)C3.Fc1ccc(F)c(F)c1
InChIInChI=1S/C15H21N5.C6H3F3/c1-10-5-15-17-7-11-8-19(9-14(11)20(15)18-10)13-4-2-3-12(16)6-13;7-4-1-2-5(8)6(9)3-4/h5,7,12-13H,2-4,6,8-9,16H2,1H3;1-3H
InChIKeyMCRMJOXXJXECKQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.73
Rot. Bonds1

About 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene

3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene (PubChem CID 143674559) has the molecular formula C21H24F3N5 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene.

Molecular Properties

Compound Name3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene
PubChem CID143674559
Molecular FormulaC21H24F3N5
Molecular Weight403.45 g/mol
Exact Mass403.20
IUPAC Name3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene
SMILESCc1cc2ncc3c(n2n1)CN(C1CCCC(N)C1)C3.Fc1ccc(F)c(F)c1
InChIInChI=1S/C15H21N5.C6H3F3/c1-10-5-15-17-7-11-8-19(9-14(11)20(15)18-10)13-4-2-3-12(16)6-13;7-4-1-2-5(8)6(9)3-4/h5,7,12-13H,2-4,6,8-9,16H2,1H3;1-3H
InChIKeyMCRMJOXXJXECKQ-UHFFFAOYSA-N
XLogP3.73
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene with MolForge

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Related Compounds

(1R)-3-(4,6-dihydrofuro[3,4-c]pyrrol-5-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene
CID 143517588
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
CID 163683649
N'-[6-(3-aminocyclohexyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]ethanimidamide
CID 143674544
11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 66498173
11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 59226017
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
11-(2-fluorophenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 73168976
cis-(1R,3S)-3-(5-fluoro-7-methylbenzimidazol-1-yl)cyclohexan-1-amine
CID 170646156
3-(2,5-difluorophenyl)sulfonylcyclohexan-1-amine
CID 64716725
3-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)cyclohexan-1-amine
CID 123835006

Frequently Asked Questions

What is the IUPAC name of 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene?
The IUPAC name of 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene (CID 143674559) is 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene.
What is the SMILES notation for 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene?
The canonical SMILES for 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene is Cc1cc2ncc3c(n2n1)CN(C1CCCC(N)C1)C3.Fc1ccc(F)c(F)c1.
What is the InChIKey of 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene?
The InChIKey is MCRMJOXXJXECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.C6H3F3/c1-10-5-15-17-7-11-8-19(9-14(11)20(15)18-10)13-4-2-3-12(16)6-13;7-4-1-2-5(8)6(9)3-4/h5,7,12-13H,2-4,6,8-9,16H2,1H3;1-3H.
What are the key properties of 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene?
3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene has a molecular weight of 403.45 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene is sourced from PubChem (CID 143674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).