N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide

C14H16BrF2NO — CID 82815478

IUPACN-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
SMILESCc1ccc(F)c(C(=O)N(C)CC2CC(Br)C2)c1F
InChIInChI=1S/C14H16BrF2NO/c1-8-3-4-11(16)12(13(8)17)14(19)18(2)7-9-5-10(15)6-9/h3-4,9-10H,5-7H2,1-2H3
InChIKeyZKFBNDJQVXHFKM-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.52
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide

N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide (PubChem CID 82815478) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
PubChem CID82815478
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
SMILESCc1ccc(F)c(C(=O)N(C)CC2CC(Br)C2)c1F
InChIInChI=1S/C14H16BrF2NO/c1-8-3-4-11(16)12(13(8)17)14(19)18(2)7-9-5-10(15)6-9/h3-4,9-10H,5-7H2,1-2H3
InChIKeyZKFBNDJQVXHFKM-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.52
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]-2,6-difluoro-N-methylbenzamide
CID 80672305
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
CID 80672182
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
3-amino-N-(cyclopentylmethyl)-2,6-difluoro-N-methylbenzamide
CID 79773242
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 80676384
N-[(3-bromocyclobutyl)methyl]-5-chloro-N-methylpyridine-2-carboxamide
CID 80677048
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide (CID 82815478) is N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide is Cc1ccc(F)c(C(=O)N(C)CC2CC(Br)C2)c1F.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide?
The InChIKey is ZKFBNDJQVXHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-8-3-4-11(16)12(13(8)17)14(19)18(2)7-9-5-10(15)6-9/h3-4,9-10H,5-7H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide?
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide has a molecular weight of 332.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 82815478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).