4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide

C13H14Br2FNO — CID 80673461

IUPAC4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H14Br2FNO/c1-17(7-8-4-10(15)5-8)13(18)11-3-2-9(14)6-12(11)16/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyURHRCYWZBOMZAH-UHFFFAOYSA-N
MW379.07 g/mol
LogP3.83
Rot. Bonds3

About 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide

4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide (PubChem CID 80673461) has the molecular formula C13H14Br2FNO and a molecular weight of 379.07 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
PubChem CID80673461
Molecular FormulaC13H14Br2FNO
Molecular Weight379.07 g/mol
Exact Mass376.94
IUPAC Name4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H14Br2FNO/c1-17(7-8-4-10(15)5-8)13(18)11-3-2-9(14)6-12(11)16/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyURHRCYWZBOMZAH-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.07
LogP ≤ 53.83
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

4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
N-[(3-bromocyclobutyl)methyl]-2,4,6-trifluoro-N-methylbenzamide
CID 80672919
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604
4-bromo-2-fluoro-N-methyl-N-propylbenzamide
CID 43271494
4-bromo-N-[(3-chlorocyclobutyl)methyl]-2-methoxy-N-methylbenzamide
CID 113296210
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 115760193
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
2,4-dibromo-N-(cyclopropylmethyl)-N-methylbenzamide
CID 103882559

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide (CID 80673461) is 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide is CN(CC1CC(Br)C1)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is URHRCYWZBOMZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FNO/c1-17(7-8-4-10(15)5-8)13(18)11-3-2-9(14)6-12(11)16/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of 4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide?
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 379.07 g/mol, XLogP of 3.83, 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-fluoro-N-methylbenzamide is sourced from PubChem (CID 80673461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).