2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile

C6H5ClF3N — CID 573180

IUPAC2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile
SMILESN#CC(Cl)C1CC1C(F)(F)F
InChIInChI=1S/C6H5ClF3N/c7-5(2-11)3-1-4(3)6(8,9)10/h3-5H,1H2
InChIKeyLPGHIGHZQKCIHD-UHFFFAOYSA-N
MW183.56 g/mol
LogP2.32
Rot. Bonds1

About 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile

2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile (PubChem CID 573180) has the molecular formula C6H5ClF3N and a molecular weight of 183.56 g/mol. Its IUPAC name is 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile
PubChem CID573180
Molecular FormulaC6H5ClF3N
Molecular Weight183.56 g/mol
Exact Mass183.01
IUPAC Name2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile
SMILESN#CC(Cl)C1CC1C(F)(F)F
InChIInChI=1S/C6H5ClF3N/c7-5(2-11)3-1-4(3)6(8,9)10/h3-5H,1H2
InChIKeyLPGHIGHZQKCIHD-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.56
LogP ≤ 52.32
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-[2-(trifluoromethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile (CID 573180) is 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile is N#CC(Cl)C1CC1C(F)(F)F.
What is the InChIKey of 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile?
The InChIKey is LPGHIGHZQKCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N/c7-5(2-11)3-1-4(3)6(8,9)10/h3-5H,1H2.
What are the key properties of 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile?
2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile has a molecular weight of 183.56 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[2-(trifluoromethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 573180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).