N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

C9H6Cl2F3N — CID 139228953

IUPACN-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C9H6Cl2F3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2/b15-8-
InChIKeyBXULNJSWFHKPDC-NVNXTCNLSA-N
MW256.05 g/mol
LogP4.26
Rot. Bonds2

About N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 139228953) has the molecular formula C9H6Cl2F3N and a molecular weight of 256.05 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID139228953
Molecular FormulaC9H6Cl2F3N
Molecular Weight256.05 g/mol
Exact Mass254.98
IUPAC NameN-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C9H6Cl2F3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2/b15-8-
InChIKeyBXULNJSWFHKPDC-NVNXTCNLSA-N
XLogP4.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 139228953) is N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is FC(F)(F)/C(Cl)=N/c1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is BXULNJSWFHKPDC-NVNXTCNLSA-N. The full InChI is InChI=1S/C9H6Cl2F3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2/b15-8-.
What are the key properties of N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 256.05 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 139228953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).