4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide

C12H11BrClF2NO — CID 114305229

IUPAC4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide
SMILESO=C(NCC(Cl)C1CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrClF2NO/c13-7-3-9(15)11(10(16)4-7)12(18)17-5-8(14)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,17,18)
InChIKeyOPOHLQMKRAGLFL-UHFFFAOYSA-N
MW338.58 g/mol
LogP3.47
Rot. Bonds4

About 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide

4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide (PubChem CID 114305229) has the molecular formula C12H11BrClF2NO and a molecular weight of 338.58 g/mol. Its IUPAC name is 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide
PubChem CID114305229
Molecular FormulaC12H11BrClF2NO
Molecular Weight338.58 g/mol
Exact Mass336.97
IUPAC Name4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide
SMILESO=C(NCC(Cl)C1CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrClF2NO/c13-7-3-9(15)11(10(16)4-7)12(18)17-5-8(14)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,17,18)
InChIKeyOPOHLQMKRAGLFL-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-bromo-2-cyclopropylethyl)-2,6-difluorobenzamide
CID 114315907
N-(2-chloro-2-cyclopropylethyl)-2,6-difluoro-3-methylbenzamide
CID 82818366
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzamide
CID 114305198
3-bromo-N-(2-chloro-2-cyclopropylethyl)-2-fluorobenzamide
CID 107956692
N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 114305026
N-(2-amino-2-cyclopropylethyl)-2,4,6-trifluorobenzamide
CID 65100401
5-bromo-N-(2-chloro-2-cyclopropylethyl)thiophene-3-carboxamide
CID 107966074
N-(2-chloro-2-cyclopropylethyl)-5-fluoropyridine-3-carboxamide
CID 104786596
4-bromo-N-[2-(2-chloroethyl)pentyl]-2,6-difluorobenzamide
CID 106117750
N-(2-amino-1-cyclopentylethyl)-4-bromo-2,6-difluorobenzamide
CID 106737293
N-(2-chloro-2-cyclopropylethyl)-4-iodobenzamide
CID 114304978
N-(2-chloro-2-cyclopropylethyl)furan-3-carboxamide
CID 114305001

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide (CID 114305229) is 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide is O=C(NCC(Cl)C1CC1)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide?
The InChIKey is OPOHLQMKRAGLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF2NO/c13-7-3-9(15)11(10(16)4-7)12(18)17-5-8(14)6-1-2-6/h3-4,6,8H,1-2,5H2,(H,17,18).
What are the key properties of 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide?
4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide has a molecular weight of 338.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloro-2-cyclopropylethyl)-2,6-difluorobenzamide is sourced from PubChem (CID 114305229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).