2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile

C14H18F3N3 — CID 103367269

IUPAC2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC)c1ccc(NCC(C#N)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3/c1-3-20(4-2)13-7-5-12(6-8-13)19-10-11(9-18)14(15,16)17/h5-8,11,19H,3-4,10H2,1-2H3
InChIKeyCNNIUEGUHIOLKG-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.65
Rot. Bonds6

About 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile

2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367269) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367269
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC)c1ccc(NCC(C#N)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3/c1-3-20(4-2)13-7-5-12(6-8-13)19-10-11(9-18)14(15,16)17/h5-8,11,19H,3-4,10H2,1-2H3
InChIKeyCNNIUEGUHIOLKG-UHFFFAOYSA-N
XLogP3.65
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366960
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367853
2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367670
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
1-N-(2-amino-4-methylpentyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 83962963
N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
CID 59357333

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367269) is 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile is CCN(CC)c1ccc(NCC(C#N)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is CNNIUEGUHIOLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-3-20(4-2)13-7-5-12(6-8-13)19-10-11(9-18)14(15,16)17/h5-8,11,19H,3-4,10H2,1-2H3.
What are the key properties of 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 285.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).