3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine

C12H20F2N4 — CID 114225075

IUPAC3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c13-12(14)5-1-3-10(7-12)8-18-9-11(16-17-18)4-2-6-15/h9-10H,1-8,15H2
InChIKeyJVKQGVLWMVOAAM-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine

3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 114225075) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID114225075
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c13-12(14)5-1-3-10(7-12)8-18-9-11(16-17-18)4-2-6-15/h9-10H,1-8,15H2
InChIKeyJVKQGVLWMVOAAM-UHFFFAOYSA-N
XLogP1.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine (CID 114225075) is 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine is NCCCc1cn(CC2CCCC(F)(F)C2)nn1.
What is the InChIKey of 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is JVKQGVLWMVOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4/c13-12(14)5-1-3-10(7-12)8-18-9-11(16-17-18)4-2-6-15/h9-10H,1-8,15H2.
What are the key properties of 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine?
3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 258.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 114225075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).