4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide

C13H13Br2F2NO — CID 80672305

IUPAC4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13Br2F2NO/c1-18(6-7-2-8(14)3-7)13(19)12-10(16)4-9(15)5-11(12)17/h4-5,7-8H,2-3,6H2,1H3
InChIKeyRCRXKQAJDNRTJV-UHFFFAOYSA-N
MW397.06 g/mol
LogP3.97
Rot. Bonds3

About 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide

4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide (PubChem CID 80672305) has the molecular formula C13H13Br2F2NO and a molecular weight of 397.06 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
PubChem CID80672305
Molecular FormulaC13H13Br2F2NO
Molecular Weight397.06 g/mol
Exact Mass394.93
IUPAC Name4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13Br2F2NO/c1-18(6-7-2-8(14)3-7)13(19)12-10(16)4-9(15)5-11(12)17/h4-5,7-8H,2-3,6H2,1H3
InChIKeyRCRXKQAJDNRTJV-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.06
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-2,4,6-trifluoro-N-methylbenzamide
CID 80672919
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
CID 82815478
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
CID 80672182
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
CID 107974843
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
4-bromo-N-cyclobutyl-2,6-difluoro-N-methylbenzamide
CID 115686751
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide (CID 80672305) is 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide is CN(CC1CC(Br)C1)C(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide?
The InChIKey is RCRXKQAJDNRTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F2NO/c1-18(6-7-2-8(14)3-7)13(19)12-10(16)4-9(15)5-11(12)17/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide?
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide has a molecular weight of 397.06 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 80672305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).