3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile

C16H11Cl3N4 — CID 95559270

IUPAC3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile
SMILESN#Cc1cccc(NC(Nc2cccc(C#N)c2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H11Cl3N4/c17-16(18,19)15(22-13-5-1-3-11(7-13)9-20)23-14-6-2-4-12(8-14)10-21/h1-8,15,22-23H
InChIKeyFRDPCPVAHOIRQO-UHFFFAOYSA-N
MW365.65 g/mol
LogP4.65
Rot. Bonds4

About 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile

3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile (PubChem CID 95559270) has the molecular formula C16H11Cl3N4 and a molecular weight of 365.65 g/mol. Its IUPAC name is 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile
PubChem CID95559270
Molecular FormulaC16H11Cl3N4
Molecular Weight365.65 g/mol
Exact Mass364.00
IUPAC Name3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile
SMILESN#Cc1cccc(NC(Nc2cccc(C#N)c2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H11Cl3N4/c17-16(18,19)15(22-13-5-1-3-11(7-13)9-20)23-14-6-2-4-12(8-14)10-21/h1-8,15,22-23H
InChIKeyFRDPCPVAHOIRQO-UHFFFAOYSA-N
XLogP4.65
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-(but-3-en-2-ylamino)benzonitrile
CID 102817370
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
3-(sulfanylamino)benzonitrile
CID 142255367
3-[(4-methyl-4-phenylpentan-2-yl)amino]benzonitrile
CID 43762494
3-hydrazinylbenzonitrile chloride
CID 18677448
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-(6-methylheptan-2-ylamino)benzonitrile
CID 102815676
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43762497
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile?
The IUPAC name of 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile (CID 95559270) is 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile?
The canonical SMILES for 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile is N#Cc1cccc(NC(Nc2cccc(C#N)c2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile?
The InChIKey is FRDPCPVAHOIRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4/c17-16(18,19)15(22-13-5-1-3-11(7-13)9-20)23-14-6-2-4-12(8-14)10-21/h1-8,15,22-23H.
What are the key properties of 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile?
3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile has a molecular weight of 365.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,2-trichloro-1-(3-cyanoanilino)ethyl]amino]benzonitrile is sourced from PubChem (CID 95559270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).