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

C9H6BrClF3N — CID 53437556

IUPACN-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1CBr
InChIInChI=1S/C9H6BrClF3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2/b15-8-
InChIKeyHYYXUJRCTJXVAW-NVNXTCNLSA-N
MW300.50 g/mol
LogP4.41
Rot. Bonds2

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

N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 53437556) has the molecular formula C9H6BrClF3N and a molecular weight of 300.50 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID53437556
Molecular FormulaC9H6BrClF3N
Molecular Weight300.50 g/mol
Exact Mass298.93
IUPAC NameN-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESFC(F)(F)/C(Cl)=N/c1ccccc1CBr
InChIInChI=1S/C9H6BrClF3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2/b15-8-
InChIKeyHYYXUJRCTJXVAW-NVNXTCNLSA-N
XLogP4.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 54.41
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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Related Compounds

2-(Trifluoromethyl)phenyl isothiocyanate
CID 737162
2,2,2-trifluoro-N-(2-hex-1-ynylphenyl)ethanimidoyl chloride
CID 11833047
2,2,2-trifluoro-N-[2-(2-phenylethynyl)phenyl]ethanimidoyl chloride
CID 15213737
N-(4-Methylphenyl)trifluoroacetimidic acid chloride
CID 11775698
2,2,2-trifluoro-N-(3-(trifluoromethyl)phenyl)acetimidoyl chloride
CID 12471709
(1Z)-2,2,2-Trifluoro-N-[2-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 12471736
2,2,2-trifluoro-N-(2-methylphenyl)ethanecarbonimidoyl chloride
CID 12497700
Methylene-o-trifluoromethylaniline
CID 21621697
(1Z)-2,2-Difluoro-N-(2-methylphenyl)ethanimidoyl chloride
CID 53431956
N-[2-(Bromomethyl)phenyl]-2,2-difluoroacetimidoyl chloride
CID 53437557
N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
CID 139228953
1-(Bromomethyl)-2-isothiocyanatobenzene
CID 11031600

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 53437556) is N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is FC(F)(F)/C(Cl)=N/c1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is HYYXUJRCTJXVAW-NVNXTCNLSA-N. The full InChI is InChI=1S/C9H6BrClF3N/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-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 300.50 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 53437556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).