N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide

C13H16ClF2NO — CID 114304531

IUPACN-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-3-13(4-2,8-14)17-12(18)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHZPFEOSFXHVTDY-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.49
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide

N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide (PubChem CID 114304531) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
PubChem CID114304531
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-3-13(4-2,8-14)17-12(18)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHZPFEOSFXHVTDY-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.49
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-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
CID 107966069
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
3,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43390562
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-(3-ethylpentan-3-yl)-3,5-difluoro-4-(methylamino)benzamide
CID 65042721
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide (CID 114304531) is N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide is CCC(CC)(CCl)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide?
The InChIKey is HZPFEOSFXHVTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-3-13(4-2,8-14)17-12(18)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide?
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide has a molecular weight of 275.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 114304531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).