carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine

C13H13F2N3O2 — CID 159513081

IUPACcarbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine
SMILESCCc1ncn(Cc2cc(F)ccc2F)c1N.O=C=O
InChIInChI=1S/C12H13F2N3.CO2/c1-2-11-12(15)17(7-16-11)6-8-5-9(13)3-4-10(8)14;2-1-3/h3-5,7H,2,6,15H2,1H3;
InChIKeyMAVQRGPNMKOCGT-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.77
Rot. Bonds3

About carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine

carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine (PubChem CID 159513081) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine.

Molecular Properties

Compound Namecarbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine
PubChem CID159513081
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Namecarbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine
SMILESCCc1ncn(Cc2cc(F)ccc2F)c1N.O=C=O
InChIInChI=1S/C12H13F2N3.CO2/c1-2-11-12(15)17(7-16-11)6-8-5-9(13)3-4-10(8)14;2-1-3/h3-5,7H,2,6,15H2,1H3;
InChIKeyMAVQRGPNMKOCGT-UHFFFAOYSA-N
XLogP1.77
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine?
The IUPAC name of carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine (CID 159513081) is carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine.
What is the SMILES notation for carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine?
The canonical SMILES for carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine is CCc1ncn(Cc2cc(F)ccc2F)c1N.O=C=O.
What is the InChIKey of carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine?
The InChIKey is MAVQRGPNMKOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3.CO2/c1-2-11-12(15)17(7-16-11)6-8-5-9(13)3-4-10(8)14;2-1-3/h3-5,7H,2,6,15H2,1H3;.
What are the key properties of carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine?
carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine has a molecular weight of 281.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-[(2,5-difluorophenyl)methyl]-5-ethylimidazol-4-amine is sourced from PubChem (CID 159513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).