N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide

C15H20BrF2NO — CID 82816152

IUPACN-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H20BrF2NO/c1-4-11(5-2)19(9-8-16)15(20)13-12(17)7-6-10(3)14(13)18/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyATZZGGMAWXDNGB-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.30
Rot. Bonds6

About N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide (PubChem CID 82816152) has the molecular formula C15H20BrF2NO and a molecular weight of 348.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
PubChem CID82816152
Molecular FormulaC15H20BrF2NO
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC NameN-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H20BrF2NO/c1-4-11(5-2)19(9-8-16)15(20)13-12(17)7-6-10(3)14(13)18/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyATZZGGMAWXDNGB-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.30
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-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
CID 82816222
N-(1-aminopropan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 113426493
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
4-fluoro-N-(2-methoxyethyl)-3-methyl-N-pentan-3-ylbenzamide
CID 63213062
5-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzamide
CID 63049149
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
CID 80670187
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide (CID 82816152) is N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide?
The InChIKey is ATZZGGMAWXDNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NO/c1-4-11(5-2)19(9-8-16)15(20)13-12(17)7-6-10(3)14(13)18/h6-7,11H,4-5,8-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide has a molecular weight of 348.23 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 82816152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).