N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide

C13H16BrClFNO — CID 113496430

IUPACN-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCCC(CCBr)NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16BrClFNO/c1-2-9(6-7-14)17-13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,2,6-8H2,1H3,(H,17,18)
InChIKeyHXIQIJZVRAIKLZ-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.70
Rot. Bonds6

About N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide

N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 113496430) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID113496430
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC NameN-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCCC(CCBr)NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16BrClFNO/c1-2-9(6-7-14)17-13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,2,6-8H2,1H3,(H,17,18)
InChIKeyHXIQIJZVRAIKLZ-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromobutan-2-yl)-2-(2,6-difluorophenyl)acetamide
CID 114307818
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-ethylpropanamide
CID 8750460
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
N-[(2S)-1-aminopropan-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide;hydrochloride
CID 120505968
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
2-(2-chloro-6-fluorophenyl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 42998538
2-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 3437888
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467796
2-(2-chloro-6-fluorophenyl)-N-[1-(2,5-difluorophenyl)ethyl]acetamide
CID 46588092
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide (CID 113496430) is N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide is CCC(CCBr)NC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is HXIQIJZVRAIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-2-9(6-7-14)17-13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,2,6-8H2,1H3,(H,17,18).
What are the key properties of N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide?
N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 336.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 113496430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).