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

C13H19F2N3O — CID 114225610

IUPAC1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESNCCn1cnc(C(=O)CC2CCCC(F)(F)C2)c1
InChIInChI=1S/C13H19F2N3O/c14-13(15)3-1-2-10(7-13)6-12(19)11-8-18(5-4-16)9-17-11/h8-10H,1-7,16H2
InChIKeyFGOFTBMJHSLSFR-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.24
Rot. Bonds5

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

1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225610) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225610
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESNCCn1cnc(C(=O)CC2CCCC(F)(F)C2)c1
InChIInChI=1S/C13H19F2N3O/c14-13(15)3-1-2-10(7-13)6-12(19)11-8-18(5-4-16)9-17-11/h8-10H,1-7,16H2
InChIKeyFGOFTBMJHSLSFR-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (CID 114225610) is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is NCCn1cnc(C(=O)CC2CCCC(F)(F)C2)c1.
What is the InChIKey of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is FGOFTBMJHSLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c14-13(15)3-1-2-10(7-13)6-12(19)11-8-18(5-4-16)9-17-11/h8-10H,1-7,16H2.
What are the key properties of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 271.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).