N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide

C14H17BrFNO — CID 102873053

IUPACN-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)N(CCBr)C2CCC2)c1
InChIInChI=1S/C14H17BrFNO/c1-10-7-11(9-12(16)8-10)14(18)17(6-5-15)13-3-2-4-13/h7-9,13H,2-6H2,1H3
InChIKeySSTUTSGPUQSTJY-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.52
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide

N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide (PubChem CID 102873053) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
PubChem CID102873053
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)N(CCBr)C2CCC2)c1
InChIInChI=1S/C14H17BrFNO/c1-10-7-11(9-12(16)8-10)14(18)17(6-5-15)13-3-2-4-13/h7-9,13H,2-6H2,1H3
InChIKeySSTUTSGPUQSTJY-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
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

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CID 4284
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CID 32774
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CID 23723670
Azepan-1-yl(3-methylphenyl)methanone
CID 247215
2-Fluoro-N,N-diisopropylbenzamide
CID 785786
N,N-Bis(1-methylethyl)benzamide
CID 88516
N,N-Diethyl-2,5-difluorobenzamide
CID 5044848
N,N-Dimethyl-3-(trifluoromethyl)benzamide
CID 688295
2-Fluoro-N-methyl-N-(1-methyl-piperidin-4-yl)-benzamide
CID 23724363
1-(3,5-Dimethylbenzoyl)azepane
CID 912590
4-fluoro-N-(pentan-2-yl)benzamide
CID 2886449
N-butyl-N-ethyl-2-fluorobenzamide
CID 2164029

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide (CID 102873053) is N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide is Cc1cc(F)cc(C(=O)N(CCBr)C2CCC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide?
The InChIKey is SSTUTSGPUQSTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10-7-11(9-12(16)8-10)14(18)17(6-5-15)13-3-2-4-13/h7-9,13H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide?
N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide has a molecular weight of 314.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide is sourced from PubChem (CID 102873053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).