2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile

C11H9F3N4 — CID 18069953

IUPAC2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4/c12-11(13,14)9-7-8(1-2-10(9)17)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2
InChIKeyRWRASHHQAQBKOY-UHFFFAOYSA-N
MW254.22 g/mol
LogP2.14
Rot. Bonds3

About 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile

2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile (PubChem CID 18069953) has the molecular formula C11H9F3N4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile
PubChem CID18069953
Molecular FormulaC11H9F3N4
Molecular Weight254.22 g/mol
Exact Mass254.08
IUPAC Name2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4/c12-11(13,14)9-7-8(1-2-10(9)17)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2
InChIKeyRWRASHHQAQBKOY-UHFFFAOYSA-N
XLogP2.14
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile?
The IUPAC name of 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile (CID 18069953) is 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile.
What is the SMILES notation for 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile?
The canonical SMILES for 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile is N#CCN(CC#N)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile?
The InChIKey is RWRASHHQAQBKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4/c12-11(13,14)9-7-8(1-2-10(9)17)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2.
What are the key properties of 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile?
2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile has a molecular weight of 254.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(cyanomethyl)-3-(trifluoromethyl)anilino]acetonitrile is sourced from PubChem (CID 18069953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).