1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine

C11H18F2N4 — CID 114225070

IUPAC1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C11H18F2N4/c1-14-6-10-8-17(16-15-10)7-9-3-2-4-11(12,13)5-9/h8-9,14H,2-7H2,1H3
InChIKeyFQAHVWWTKAUSLB-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.82
Rot. Bonds4

About 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine

1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 114225070) has the molecular formula C11H18F2N4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine
PubChem CID114225070
Molecular FormulaC11H18F2N4
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C11H18F2N4/c1-14-6-10-8-17(16-15-10)7-9-3-2-4-11(12,13)5-9/h8-9,14H,2-7H2,1H3
InChIKeyFQAHVWWTKAUSLB-UHFFFAOYSA-N
XLogP1.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine (CID 114225070) is 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(CC2CCCC(F)(F)C2)nn1.
What is the InChIKey of 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is FQAHVWWTKAUSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4/c1-14-6-10-8-17(16-15-10)7-9-3-2-4-11(12,13)5-9/h8-9,14H,2-7H2,1H3.
What are the key properties of 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 244.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 114225070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).