chloroform;3,3,3-trichloropropanenitrile

C14H13Cl36N — CID 173237171

IUPACchloroform;3,3,3-trichloropropanenitrile
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.N#CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl3N.11CHCl3/c4-3(5,6)1-2-7;11*2-1(3)4/h1H2;11*1H
InChIKeyJDPISHARROQARN-UHFFFAOYSA-N
MW1471.57 g/mol
LogP24.12
Rot. Bonds

About chloroform;3,3,3-trichloropropanenitrile

chloroform;3,3,3-trichloropropanenitrile (PubChem CID 173237171) has the molecular formula C14H13Cl36N and a molecular weight of 1471.57 g/mol. Its IUPAC name is chloroform;3,3,3-trichloropropanenitrile.

Molecular Properties

Compound Namechloroform;3,3,3-trichloropropanenitrile
PubChem CID173237171
Molecular FormulaC14H13Cl36N
Molecular Weight1471.57 g/mol
Exact Mass1453.98
IUPAC Namechloroform;3,3,3-trichloropropanenitrile
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.N#CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl3N.11CHCl3/c4-3(5,6)1-2-7;11*2-1(3)4/h1H2;11*1H
InChIKeyJDPISHARROQARN-UHFFFAOYSA-N
XLogP24.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001471.57
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dichloropropanenitrile
CID 18537751
acetonitrile;chloroform
CID 22555007
chloroform;oxalonitrile;hydrobromide
CID 88658029
carbononitridic bromide;chloroform
CID 162167575
chloroform;ethanol;tetrachloromethane;hydrate
CID 174619658
2-bromo-4,4,4-trichlorobutanenitrile
CID 23262266
chloroform;propanedinitrile;prop-1-ene
CID 88647353
2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
CID 139915691
1,1,1,2-tetrachloroethane;1,1,2,2-tetrachloroethane
CID 23424235
1-aminoethane-1,1,2-tricarbonitrile
CID 54314011
3,3-difluorobutanenitrile
CID 83855155
2,2-dichloroheptanedinitrile
CID 86237913

Frequently Asked Questions

What is the IUPAC name of chloroform;3,3,3-trichloropropanenitrile?
The IUPAC name of chloroform;3,3,3-trichloropropanenitrile (CID 173237171) is chloroform;3,3,3-trichloropropanenitrile.
What is the SMILES notation for chloroform;3,3,3-trichloropropanenitrile?
The canonical SMILES for chloroform;3,3,3-trichloropropanenitrile is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.N#CCC(Cl)(Cl)Cl.
What is the InChIKey of chloroform;3,3,3-trichloropropanenitrile?
The InChIKey is JDPISHARROQARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl3N.11CHCl3/c4-3(5,6)1-2-7;11*2-1(3)4/h1H2;11*1H.
What are the key properties of chloroform;3,3,3-trichloropropanenitrile?
chloroform;3,3,3-trichloropropanenitrile has a molecular weight of 1471.57 g/mol, XLogP of 24.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;3,3,3-trichloropropanenitrile is sourced from PubChem (CID 173237171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).