2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile

C10H6Cl2F3N — CID 54101438

IUPAC2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)(Cl)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N/c11-9(12,6-16)5-7-3-1-2-4-8(7)10(13,14)15/h1-4H,5H2
InChIKeyNATRHCZCWZFQTE-UHFFFAOYSA-N
MW268.06 g/mol
LogP3.95
Rot. Bonds2

About 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile

2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 54101438) has the molecular formula C10H6Cl2F3N and a molecular weight of 268.06 g/mol. Its IUPAC name is 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID54101438
Molecular FormulaC10H6Cl2F3N
Molecular Weight268.06 g/mol
Exact Mass266.98
IUPAC Name2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)(Cl)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N/c11-9(12,6-16)5-7-3-1-2-4-8(7)10(13,14)15/h1-4H,5H2
InChIKeyNATRHCZCWZFQTE-UHFFFAOYSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 53.95
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

1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
2-methyl-2-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 84751999
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol
CID 117265427
1-[2-(chloromethyl)prop-2-enyl]-2-(trifluoromethyl)benzene
CID 67832522
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
2-[5-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 118836007
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
3-[[2-(trifluoromethyl)phenyl]methylamino]pentanenitrile
CID 62646391

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile (CID 54101438) is 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cl)(Cl)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is NATRHCZCWZFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N/c11-9(12,6-16)5-7-3-1-2-4-8(7)10(13,14)15/h1-4H,5H2.
What are the key properties of 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile?
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 268.06 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 54101438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).