2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile

C8H7Cl3N2O — CID 15149612

IUPAC2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile
SMILESCc1oc(N)c(C#N)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3N2O/c1-4-5(2-8(9,10)11)6(3-12)7(13)14-4/h2,13H2,1H3
InChIKeyPXBGEKGMPOVHNK-UHFFFAOYSA-N
MW253.52 g/mol
LogP2.95
Rot. Bonds1

About 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile

2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile (PubChem CID 15149612) has the molecular formula C8H7Cl3N2O and a molecular weight of 253.52 g/mol. Its IUPAC name is 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile
PubChem CID15149612
Molecular FormulaC8H7Cl3N2O
Molecular Weight253.52 g/mol
Exact Mass251.96
IUPAC Name2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile
SMILESCc1oc(N)c(C#N)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3N2O/c1-4-5(2-8(9,10)11)6(3-12)7(13)14-4/h2,13H2,1H3
InChIKeyPXBGEKGMPOVHNK-UHFFFAOYSA-N
XLogP2.95
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile?
The IUPAC name of 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile (CID 15149612) is 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile.
What is the SMILES notation for 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile?
The canonical SMILES for 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile is Cc1oc(N)c(C#N)c1CC(Cl)(Cl)Cl.
What is the InChIKey of 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile?
The InChIKey is PXBGEKGMPOVHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3N2O/c1-4-5(2-8(9,10)11)6(3-12)7(13)14-4/h2,13H2,1H3.
What are the key properties of 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile?
2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile has a molecular weight of 253.52 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-(2,2,2-trichloroethyl)furan-3-carbonitrile is sourced from PubChem (CID 15149612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).