N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

C10H8Cl2F3N — CID 139228935

IUPACN-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESCC(Cl)c1ccccc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C10H8Cl2F3N/c1-6(11)7-4-2-3-5-8(7)16-9(12)10(13,14)15/h2-6H,1H3/b16-9-
InChIKeyPSLGECDBEYFYED-SXGWCWSVSA-N
MW270.08 g/mol
LogP4.82
Rot. Bonds2

About N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 139228935) has the molecular formula C10H8Cl2F3N and a molecular weight of 270.08 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID139228935
Molecular FormulaC10H8Cl2F3N
Molecular Weight270.08 g/mol
Exact Mass269.00
IUPAC NameN-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESCC(Cl)c1ccccc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C10H8Cl2F3N/c1-6(11)7-4-2-3-5-8(7)16-9(12)10(13,14)15/h2-6H,1H3/b16-9-
InChIKeyPSLGECDBEYFYED-SXGWCWSVSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 54.82
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-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 139228935) is N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is CC(Cl)c1ccccc1/N=C(\Cl)C(F)(F)F.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is PSLGECDBEYFYED-SXGWCWSVSA-N. The full InChI is InChI=1S/C10H8Cl2F3N/c1-6(11)7-4-2-3-5-8(7)16-9(12)10(13,14)15/h2-6H,1H3/b16-9-.
What are the key properties of N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 270.08 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 139228935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).