N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride

C10H10Cl2FNO — CID 115195073

IUPACN-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc(F)c(Cl)c1)C(=O)Cl
InChIInChI=1S/C10H10Cl2FNO/c1-14(10(12)15)5-4-7-2-3-9(13)8(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyANYAEAWBOKYZCZ-UHFFFAOYSA-N
MW250.10 g/mol
LogP3.31
Rot. Bonds3

About N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride

N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride (PubChem CID 115195073) has the molecular formula C10H10Cl2FNO and a molecular weight of 250.10 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
PubChem CID115195073
Molecular FormulaC10H10Cl2FNO
Molecular Weight250.10 g/mol
Exact Mass249.01
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc(F)c(Cl)c1)C(=O)Cl
InChIInChI=1S/C10H10Cl2FNO/c1-14(10(12)15)5-4-7-2-3-9(13)8(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyANYAEAWBOKYZCZ-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
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

2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylacetamide
CID 115162206
2-(3-chloro-4-fluorophenyl)-N-(hydrazinylmethyl)-N-methylethanamine
CID 115261315
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
N-[2-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 163724477
N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195005
N-[2-(2,4-difluorophenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195055
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
N-[2-(4-chlorophenyl)ethyl]-N-methyl-2-oxoacetamide
CID 115166656
1-[2-(3,4-dichlorophenyl)ethyl]-1,3-dimethylurea
CID 115169525
N-[2-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 115190351
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride (CID 115195073) is N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride is CN(CCc1ccc(F)c(Cl)c1)C(=O)Cl.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride?
The InChIKey is ANYAEAWBOKYZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO/c1-14(10(12)15)5-4-7-2-3-9(13)8(11)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride?
N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride has a molecular weight of 250.10 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 115195073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).