N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride

C9H5Cl2F4N — CID 139228947

IUPACN-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFc1ccc(CCl)c(/N=C(\Cl)C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F4N/c10-4-5-1-2-6(12)3-7(5)16-8(11)9(13,14)15/h1-3H,4H2/b16-8-
InChIKeyJAGWHVMXVBUUNO-PXNMLYILSA-N
MW274.04 g/mol
LogP4.40
Rot. Bonds2

About N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride

N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 139228947) has the molecular formula C9H5Cl2F4N and a molecular weight of 274.04 g/mol. Its IUPAC name is N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID139228947
Molecular FormulaC9H5Cl2F4N
Molecular Weight274.04 g/mol
Exact Mass272.97
IUPAC NameN-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFc1ccc(CCl)c(/N=C(\Cl)C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F4N/c10-4-5-1-2-6(12)3-7(5)16-8(11)9(13,14)15/h1-3H,4H2/b16-8-
InChIKeyJAGWHVMXVBUUNO-PXNMLYILSA-N
XLogP4.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.04
LogP ≤ 54.40
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)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 139228947) is N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride is Fc1ccc(CCl)c(/N=C(\Cl)C(F)(F)F)c1.
What is the InChIKey of N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is JAGWHVMXVBUUNO-PXNMLYILSA-N. The full InChI is InChI=1S/C9H5Cl2F4N/c10-4-5-1-2-6(12)3-7(5)16-8(11)9(13,14)15/h1-3H,4H2/b16-8-.
What are the key properties of N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 274.04 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 139228947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).