2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide

C12H13Cl2F2NO2 — CID 155580465

IUPAC2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide
SMILESCc1ccc(COCC(F)(F)Cl)c(NC(=O)CCl)c1
InChIInChI=1S/C12H13Cl2F2NO2/c1-8-2-3-9(6-19-7-12(14,15)16)10(4-8)17-11(18)5-13/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyIMDXPCITQQRMIZ-UHFFFAOYSA-N
MW312.14 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide

2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide (PubChem CID 155580465) has the molecular formula C12H13Cl2F2NO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide
PubChem CID155580465
Molecular FormulaC12H13Cl2F2NO2
Molecular Weight312.14 g/mol
Exact Mass311.03
IUPAC Name2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide
SMILESCc1ccc(COCC(F)(F)Cl)c(NC(=O)CCl)c1
InChIInChI=1S/C12H13Cl2F2NO2/c1-8-2-3-9(6-19-7-12(14,15)16)10(4-8)17-11(18)5-13/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyIMDXPCITQQRMIZ-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide
CID 155581512
2-chloro-N-[2,3-dimethyl-6-(2,2,2-trifluoroethoxymethyl)phenyl]acetamide
CID 155581589
2-chloro-N-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]acetamide
CID 155581406
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
2-chloro-N-(2-hydroxy-4-methylphenyl)acetamide
CID 23513422
N-(2-ethyl-4-methylphenyl)propanamide
CID 90352566
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
2-chloro-N-[2-(2,2,2-trifluoroacetyl)phenyl]acetamide
CID 174969003
2-chloro-N-(5-methyl-2-piperidin-1-ylphenyl)acetamide
CID 45371722
N-(2,5-dimethylphenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045365
(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596
N-(2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914656

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide (CID 155580465) is 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide is Cc1ccc(COCC(F)(F)Cl)c(NC(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide?
The InChIKey is IMDXPCITQQRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO2/c1-8-2-3-9(6-19-7-12(14,15)16)10(4-8)17-11(18)5-13/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide?
2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide has a molecular weight of 312.14 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide is sourced from PubChem (CID 155580465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).