N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide

C9H8BrClFNO — CID 115193690

IUPACN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
SMILESCc1cc(Cl)c(CNC(=O)Br)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-5-2-7(11)6(3-8(5)12)4-13-9(10)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyAHPKDMOUKVSEKT-UHFFFAOYSA-N
MW280.52 g/mol
LogP3.39
Rot. Bonds2

About N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide

N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide (PubChem CID 115193690) has the molecular formula C9H8BrClFNO and a molecular weight of 280.52 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
PubChem CID115193690
Molecular FormulaC9H8BrClFNO
Molecular Weight280.52 g/mol
Exact Mass278.95
IUPAC NameN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
SMILESCc1cc(Cl)c(CNC(=O)Br)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-5-2-7(11)6(3-8(5)12)4-13-9(10)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyAHPKDMOUKVSEKT-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163441
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190282
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-hydroxypropanamide
CID 115140743
2-amino-N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179929
[(2-chloro-5-fluoro-4-methylphenyl)methylamino]methanol
CID 115229083
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
CID 115122159
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide (CID 115193690) is N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide is Cc1cc(Cl)c(CNC(=O)Br)cc1F.
What is the InChIKey of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide?
The InChIKey is AHPKDMOUKVSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO/c1-5-2-7(11)6(3-8(5)12)4-13-9(10)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide?
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide has a molecular weight of 280.52 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).