N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide

C10H10BrClFNO — CID 166428055

IUPACN-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide
SMILESCc1cccc(CNC(=O)C(F)Cl)c1Br
InChIInChI=1S/C10H10BrClFNO/c1-6-3-2-4-7(8(6)11)5-14-10(15)9(12)13/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyJTSFDIJVYSRMLE-UHFFFAOYSA-N
MW294.55 g/mol
LogP2.91
Rot. Bonds3

About N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide

N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide (PubChem CID 166428055) has the molecular formula C10H10BrClFNO and a molecular weight of 294.55 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide
PubChem CID166428055
Molecular FormulaC10H10BrClFNO
Molecular Weight294.55 g/mol
Exact Mass292.96
IUPAC NameN-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide
SMILESCc1cccc(CNC(=O)C(F)Cl)c1Br
InChIInChI=1S/C10H10BrClFNO/c1-6-3-2-4-7(8(6)11)5-14-10(15)9(12)13/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyJTSFDIJVYSRMLE-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.55
LogP ≤ 52.91
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

(2-bromo-3-methylphenyl)methylurea
CID 91662331
1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea
CID 119039519
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
1-(2-bromo-3-methylphenyl)-N-methoxymethanamine
CID 117331823
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2-chloro-N-[(2-hydroxyphenyl)methyl]propanamide
CID 82109945
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbenzamide
CID 103853140
2-chloro-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-fluoroacetamide;2,2,2-trifluoroacetic acid
CID 166427563
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
methyl (2S)-2-[(2-bromo-3-methylphenyl)methylamino]-2-pyridin-3-ylacetate
CID 124621854
2-(4-bromophenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 84929552

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide?
The IUPAC name of N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide (CID 166428055) is N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide is Cc1cccc(CNC(=O)C(F)Cl)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide?
The InChIKey is JTSFDIJVYSRMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFNO/c1-6-3-2-4-7(8(6)11)5-14-10(15)9(12)13/h2-4,9H,5H2,1H3,(H,14,15).
What are the key properties of N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide?
N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide has a molecular weight of 294.55 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 166428055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).