3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H15F3N4 — CID 121359216

IUPAC3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC(C1)N2
InChIInChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22)
InChIKeyCAKLWYODNZRGCU-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.48
Rot. Bonds1

About 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121359216) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121359216
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC(C1)N2
InChIInChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22)
InChIKeyCAKLWYODNZRGCU-UHFFFAOYSA-N
XLogP3.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084771
(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
CID 121351815
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
CID 135370660
5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 123795983
4-chloro-6-methyl-5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 63405676
7-methyl-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117157015
(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
CID 158115218
4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 63868345
3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351816
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121359216) is 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC(C1)N2.
What is the InChIKey of 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is CAKLWYODNZRGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-9-13-15(21-12-5-6-23(13)8-12)22-14(20-9)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,21,22).
What are the key properties of 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 320.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121359216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).