formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal

C9H10F6N2O3 — CID 158312698

IUPACformaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal
SMILESC.C=O.FC(F)(F)c1cnc[nH]1.O=CC(=O)C(F)(F)F
InChIInChI=1S/C4H3F3N2.C3HF3O2.CH2O.CH4/c5-4(6,7)3-1-8-2-9-3;4-3(5,6)2(8)1-7;1-2;/h1-2H,(H,8,9);1H;1H2;1H4
InChIKeyGNWHQCDJUTYZCE-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.20
Rot. Bonds1

About formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal

formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal (PubChem CID 158312698) has the molecular formula C9H10F6N2O3 and a molecular weight of 308.18 g/mol. Its IUPAC name is formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal.

Molecular Properties

Compound Nameformaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal
PubChem CID158312698
Molecular FormulaC9H10F6N2O3
Molecular Weight308.18 g/mol
Exact Mass308.06
IUPAC Nameformaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal
SMILESC.C=O.FC(F)(F)c1cnc[nH]1.O=CC(=O)C(F)(F)F
InChIInChI=1S/C4H3F3N2.C3HF3O2.CH2O.CH4/c5-4(6,7)3-1-8-2-9-3;4-3(5,6)2(8)1-7;1-2;/h1-2H,(H,8,9);1H;1H2;1H4
InChIKeyGNWHQCDJUTYZCE-UHFFFAOYSA-N
XLogP2.20
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-difluoroethyl)-1H-imidazole
CID 147887964
2,2-diamino-2-(1H-imidazol-5-yl)acetic acid
CID 145101043
5-(1,1-difluoro-2-methylpropyl)-1H-imidazole
CID 166858374
potassium;5-tert-butyl-1H-imidazole;carbanide;methane
CID 162271210
ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
CID 155858690
[1-bromo-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
CID 175324062
2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
CID 86735846
N-(1H-imidazol-5-yl)formamide;hydrochloride
CID 174934160
amino-chloro-(1H-imidazol-5-yl)methanol
CID 174473785
ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane
CID 143339647
2-(1H-imidazol-5-yl)-N-methoxy-2-methylpropanamide
CID 130626517
5-(2,2,3,3,3-pentafluoro-1,1-dimethoxypropyl)-1H-imidazole
CID 588045

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal?
The IUPAC name of formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal (CID 158312698) is formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal.
What is the SMILES notation for formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal?
The canonical SMILES for formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal is C.C=O.FC(F)(F)c1cnc[nH]1.O=CC(=O)C(F)(F)F.
What is the InChIKey of formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal?
The InChIKey is GNWHQCDJUTYZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2.C3HF3O2.CH2O.CH4/c5-4(6,7)3-1-8-2-9-3;4-3(5,6)2(8)1-7;1-2;/h1-2H,(H,8,9);1H;1H2;1H4.
What are the key properties of formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal?
formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal has a molecular weight of 308.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methane;5-(trifluoromethyl)-1H-imidazole;3,3,3-trifluoro-2-oxopropanal is sourced from PubChem (CID 158312698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).