7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C22H22F6N4 — CID 10204603

IUPAC7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H22F6N4/c1-4-15(5-2)32-11-13-8-9-31(19-18(13)20(32)30-12(3)29-19)17-7-6-14(21(23,24)25)10-16(17)22(26,27)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3
InChIKeySLHQCRXWSATTKO-UHFFFAOYSA-N
MW456.43 g/mol
LogP6.83
Rot. Bonds4

About 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 10204603) has the molecular formula C22H22F6N4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

Compound Name7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
PubChem CID10204603
Molecular FormulaC22H22F6N4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H22F6N4/c1-4-15(5-2)32-11-13-8-9-31(19-18(13)20(32)30-12(3)29-19)17-7-6-14(21(23,24)25)10-16(17)22(26,27)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3
InChIKeySLHQCRXWSATTKO-UHFFFAOYSA-N
XLogP6.83
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 10204603) is 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.
What is the SMILES notation for 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The canonical SMILES for 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is CCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.
What is the InChIKey of 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The InChIKey is SLHQCRXWSATTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4/c1-4-15(5-2)32-11-13-8-9-31(19-18(13)20(32)30-12(3)29-19)17-7-6-14(21(23,24)25)10-16(17)22(26,27)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3.
What are the key properties of 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 456.43 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-bis(trifluoromethyl)phenyl]-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 10204603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).