N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide

C14H18BrF2NO — CID 80671421

IUPACN-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H18BrF2NO/c1-3-13(4-2)18(6-5-15)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3
InChIKeyOIUINLRAKXFOAM-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.99
Rot. Bonds6

About N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide (PubChem CID 80671421) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
PubChem CID80671421
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC NameN-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H18BrF2NO/c1-3-13(4-2)18(6-5-15)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3
InChIKeyOIUINLRAKXFOAM-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.99
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

3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
CID 55188004
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
CID 82816152
N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide
CID 80670587
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide
CID 80677748
3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54917139
N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
CID 80670629
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
CID 102873053
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide (CID 80671421) is N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide?
The InChIKey is OIUINLRAKXFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-3-13(4-2)18(6-5-15)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide has a molecular weight of 334.20 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80671421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).