5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide

C13H16BrClFNO — CID 113273352

IUPAC5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrClFNO/c1-3-13(4-2,8-15)17-12(18)10-7-9(14)5-6-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyFOBUKXRHVYNHOK-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.12
Rot. Bonds5

About 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide

5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide (PubChem CID 113273352) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
PubChem CID113273352
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrClFNO/c1-3-13(4-2,8-15)17-12(18)10-7-9(14)5-6-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyFOBUKXRHVYNHOK-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.12
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

5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
CID 107844804
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide?
The IUPAC name of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide (CID 113273352) is 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide?
The canonical SMILES for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide is CCC(CC)(CCl)NC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide?
The InChIKey is FOBUKXRHVYNHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-3-13(4-2,8-15)17-12(18)10-7-9(14)5-6-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide?
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide has a molecular weight of 336.63 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 113273352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).