2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide

C12H11Cl2NO — CID 170468384

IUPAC2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C#CCCCl)cc1
InChIInChI=1S/C12H11Cl2NO/c13-8-2-1-3-10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2,8-9H2,(H,15,16)
InChIKeyBEBJGYXKEATYOG-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide

2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide (PubChem CID 170468384) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
PubChem CID170468384
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C#CCCCl)cc1
InChIInChI=1S/C12H11Cl2NO/c13-8-2-1-3-10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2,8-9H2,(H,15,16)
InChIKeyBEBJGYXKEATYOG-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
CID 170465249
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
[4-[4-(methylamino)but-1-ynyl]phenyl]urea
CID 170464678
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
CID 22678091
2-cyclopentyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60805116
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
2-chloro-N-(4-phenylsulfanylphenyl)acetamide
CID 12734393

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide (CID 170468384) is 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide is O=C(CCl)Nc1ccc(C#CCCCl)cc1.
What is the InChIKey of 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide?
The InChIKey is BEBJGYXKEATYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c13-8-2-1-3-10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2,8-9H2,(H,15,16).
What are the key properties of 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide?
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide has a molecular weight of 256.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide is sourced from PubChem (CID 170468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).