N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide

C9H6BrClF3NO — CID 130764051

IUPACN-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)cccc1CBr)C(F)(F)F
InChIInChI=1S/C9H6BrClF3NO/c10-4-5-2-1-3-6(11)7(5)15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKeyCVTGUMFVXRTSEF-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.74
Rot. Bonds2

About N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide

N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 130764051) has the molecular formula C9H6BrClF3NO and a molecular weight of 316.50 g/mol. Its IUPAC name is N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide
PubChem CID130764051
Molecular FormulaC9H6BrClF3NO
Molecular Weight316.50 g/mol
Exact Mass314.93
IUPAC NameN-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)cccc1CBr)C(F)(F)F
InChIInChI=1S/C9H6BrClF3NO/c10-4-5-2-1-3-6(11)7(5)15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKeyCVTGUMFVXRTSEF-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
3-(2-chlorophenyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 110622808
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
(2S)-N-(2,6-dichlorophenyl)-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 7111788
N-(2,6-dichlorophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
CID 3109818
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
2-chloro-6-fluoro-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934234
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
N-[2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932586
2-cyano-N-(2,6-dichlorophenyl)-2-methylpropanamide
CID 55208118
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide (CID 130764051) is N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide is O=C(Nc1c(Cl)cccc1CBr)C(F)(F)F.
What is the InChIKey of N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is CVTGUMFVXRTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3NO/c10-4-5-2-1-3-6(11)7(5)15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16).
What are the key properties of N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide?
N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 316.50 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-6-chlorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130764051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).