N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide

C15H21BrFNO — CID 80670865

IUPACN-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H21BrFNO/c1-4-13(5-2)18(9-8-16)15(19)12-7-6-11(3)14(17)10-12/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyGWQAIXHGMRNORT-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.16
Rot. Bonds6

About N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide (PubChem CID 80670865) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
PubChem CID80670865
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H21BrFNO/c1-4-13(5-2)18(9-8-16)15(19)12-7-6-11(3)14(17)10-12/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyGWQAIXHGMRNORT-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.16
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)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
CID 82816152
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
N-(2-aminoethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 55241197
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
4-fluoro-N-(2-methoxyethyl)-3-methyl-N-pentan-3-ylbenzamide
CID 63213062
N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744
4-fluoro-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 63212442
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 54995378
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide (CID 80670865) is N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide?
The InChIKey is GWQAIXHGMRNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-4-13(5-2)18(9-8-16)15(19)12-7-6-11(3)14(17)10-12/h6-7,10,13H,4-5,8-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide has a molecular weight of 330.24 g/mol, XLogP of 4.16, 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-fluoro-4-methyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80670865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).