4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile

C14H17F3N2O2 — CID 81092914

IUPAC4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCOC(CNc1ccc(C#N)c(C(F)(F)F)c1)OCC
InChIInChI=1S/C14H17F3N2O2/c1-3-20-13(21-4-2)9-19-11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,13,19H,3-4,9H2,1-2H3
InChIKeyNPHDIVPGPZSBJO-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.39
Rot. Bonds7

About 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile

4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 81092914) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID81092914
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCOC(CNc1ccc(C#N)c(C(F)(F)F)c1)OCC
InChIInChI=1S/C14H17F3N2O2/c1-3-20-13(21-4-2)9-19-11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,13,19H,3-4,9H2,1-2H3
InChIKeyNPHDIVPGPZSBJO-UHFFFAOYSA-N
XLogP3.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile (CID 81092914) is 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile is CCOC(CNc1ccc(C#N)c(C(F)(F)F)c1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is NPHDIVPGPZSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-3-20-13(21-4-2)9-19-11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,13,19H,3-4,9H2,1-2H3.
What are the key properties of 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile?
4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 302.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 81092914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).