2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide

C12H14BrF2NO2 — CID 103082770

IUPAC2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCOCC(F)F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-8-2-3-10(13)9(6-8)12(17)16-4-5-18-7-11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)
InChIKeyATQHKNSVTQQBIK-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.77
Rot. Bonds6

About 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide

2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide (PubChem CID 103082770) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide
PubChem CID103082770
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCOCC(F)F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-8-2-3-10(13)9(6-8)12(17)16-4-5-18-7-11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)
InChIKeyATQHKNSVTQQBIK-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-[2-(2,2-difluoroethoxy)ethyl]benzamide
CID 103082574
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
2-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-methylbenzamide
CID 103773500
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-hydroxybenzamide
CID 103097013
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
N-[2-(2-aminophenoxy)ethyl]-2-bromo-5-methylbenzamide
CID 81110880
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 81002289

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide (CID 103082770) is 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCOCC(F)F)c1.
What is the InChIKey of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide?
The InChIKey is ATQHKNSVTQQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-8-2-3-10(13)9(6-8)12(17)16-4-5-18-7-11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide?
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide has a molecular weight of 322.15 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide is sourced from PubChem (CID 103082770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).