11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C14H10F3N7 — CID 56657920

IUPAC11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIInChI=1S/C14H10F3N7/c1-23-6-9-11(21-23)20-13(18)24-12(9)19-10(22-24)7-2-4-8(5-3-7)14(15,16)17/h2-6H,1H3,(H2,18,20,21)
InChIKeyKDGPRHWWBZBOLO-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.28
Rot. Bonds1

About 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 56657920) has the molecular formula C14H10F3N7 and a molecular weight of 333.28 g/mol. Its IUPAC name is 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID56657920
Molecular FormulaC14H10F3N7
Molecular Weight333.28 g/mol
Exact Mass333.09
IUPAC Name11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIInChI=1S/C14H10F3N7/c1-23-6-9-11(21-23)20-13(18)24-12(9)19-10(22-24)7-2-4-8(5-3-7)14(15,16)17/h2-6H,1H3,(H2,18,20,21)
InChIKeyKDGPRHWWBZBOLO-UHFFFAOYSA-N
XLogP2.28
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 56657920) is 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Cn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1.
What is the InChIKey of 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is KDGPRHWWBZBOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7/c1-23-6-9-11(21-23)20-13(18)24-12(9)19-10(22-24)7-2-4-8(5-3-7)14(15,16)17/h2-6H,1H3,(H2,18,20,21).
What are the key properties of 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 333.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 56657920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).