2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile

C4H2Cl2F3N — CID 139915691

IUPAC2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(Cl)(CCl)C(F)(F)F
InChIInChI=1S/C4H2Cl2F3N/c5-1-3(6,2-10)4(7,8)9/h1H2
InChIKeyQFDUCHOEFGPBFM-UHFFFAOYSA-N
MW191.97 g/mol
LogP2.29
Rot. Bonds1

About 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile

2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 139915691) has the molecular formula C4H2Cl2F3N and a molecular weight of 191.97 g/mol. Its IUPAC name is 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
PubChem CID139915691
Molecular FormulaC4H2Cl2F3N
Molecular Weight191.97 g/mol
Exact Mass190.95
IUPAC Name2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(Cl)(CCl)C(F)(F)F
InChIInChI=1S/C4H2Cl2F3N/c5-1-3(6,2-10)4(7,8)9/h1H2
InChIKeyQFDUCHOEFGPBFM-UHFFFAOYSA-N
XLogP2.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.97
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile (CID 139915691) is 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile is N#CC(Cl)(CCl)C(F)(F)F.
What is the InChIKey of 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is QFDUCHOEFGPBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl2F3N/c5-1-3(6,2-10)4(7,8)9/h1H2.
What are the key properties of 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile?
2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 191.97 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 139915691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).