4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane

C11H16FN3 — CID 145083963

IUPAC4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
SMILESC.Cc1nc2c(cc1F)N1CCC(C1)N2
InChIInChI=1S/C10H12FN3.CH4/c1-6-8(11)4-9-10(12-6)13-7-2-3-14(9)5-7;/h4,7H,2-3,5H2,1H3,(H,12,13);1H4
InChIKeyLSSRCTYRODWVGL-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.17
Rot. Bonds

About 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane

4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane (PubChem CID 145083963) has the molecular formula C11H16FN3 and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane.

Molecular Properties

Compound Name4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
PubChem CID145083963
Molecular FormulaC11H16FN3
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
SMILESC.Cc1nc2c(cc1F)N1CCC(C1)N2
InChIInChI=1S/C10H12FN3.CH4/c1-6-8(11)4-9-10(12-6)13-7-2-3-14(9)5-7;/h4,7H,2-3,5H2,1H3,(H,12,13);1H4
InChIKeyLSSRCTYRODWVGL-UHFFFAOYSA-N
XLogP2.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane with MolForge

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Related Compounds

4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359591
5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084662
4-ethyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 145083599
(2R,6R)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359149
(2S,6S)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359088
(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118124617
ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084771
(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350736
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
5-bromo-1,8-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 123991357
acetylene;N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide;fluoroform
CID 145084247
(9S)-5-(1-cyclopropylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350793

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane?
The IUPAC name of 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane (CID 145083963) is 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane.
What is the SMILES notation for 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane?
The canonical SMILES for 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane is C.Cc1nc2c(cc1F)N1CCC(C1)N2.
What is the InChIKey of 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane?
The InChIKey is LSSRCTYRODWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3.CH4/c1-6-8(11)4-9-10(12-6)13-7-2-3-14(9)5-7;/h4,7H,2-3,5H2,1H3,(H,12,13);1H4.
What are the key properties of 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane?
4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane has a molecular weight of 209.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane is sourced from PubChem (CID 145083963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).