1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine

C18H22F2N4O — CID 118916990

IUPAC1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine
SMILESCOc1ccc2c(n1)C(CC(N)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C18H22F2N4O/c1-25-16-3-2-12-15-9-22-10-24(15)14(17(12)23-16)8-13(21)11-4-6-18(19,20)7-5-11/h2-3,9-11,13-14H,4-8,21H2,1H3
InChIKeyYLMMMZLZRLDYTK-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.40
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine

1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine (PubChem CID 118916990) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine
PubChem CID118916990
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine
SMILESCOc1ccc2c(n1)C(CC(N)C1CCC(F)(F)CC1)n1cncc1-2
InChIInChI=1S/C18H22F2N4O/c1-25-16-3-2-12-15-9-22-10-24(15)14(17(12)23-16)8-13(21)11-4-6-18(19,20)7-5-11/h2-3,9-11,13-14H,4-8,21H2,1H3
InChIKeyYLMMMZLZRLDYTK-UHFFFAOYSA-N
XLogP3.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine (CID 118916990) is 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine is COc1ccc2c(n1)C(CC(N)C1CCC(F)(F)CC1)n1cncc1-2.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine?
The InChIKey is YLMMMZLZRLDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-25-16-3-2-12-15-9-22-10-24(15)14(17(12)23-16)8-13(21)11-4-6-18(19,20)7-5-11/h2-3,9-11,13-14H,4-8,21H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine?
1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine has a molecular weight of 348.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine is sourced from PubChem (CID 118916990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).