1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone

C12H18F2N4O — CID 114225574

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESNCCn1cc(C(=O)CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H18F2N4O/c13-12(14)3-1-2-9(7-12)6-11(19)10-8-18(5-4-15)17-16-10/h8-9H,1-7,15H2
InChIKeyRUMSIKXCNSGDEV-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.64
Rot. Bonds5

About 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone

1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225574) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225574
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESNCCn1cc(C(=O)CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H18F2N4O/c13-12(14)3-1-2-9(7-12)6-11(19)10-8-18(5-4-15)17-16-10/h8-9H,1-7,15H2
InChIKeyRUMSIKXCNSGDEV-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (CID 114225574) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is NCCn1cc(C(=O)CC2CCCC(F)(F)C2)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is RUMSIKXCNSGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c13-12(14)3-1-2-9(7-12)6-11(19)10-8-18(5-4-15)17-16-10/h8-9H,1-7,15H2.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 272.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).