4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide

C13H15Cl2F2NO — CID 82771535

IUPAC4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2F2NO/c1-3-13(4-2,7-14)18-12(19)8-5-11(17)9(15)6-10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyYUBZKCIXVVDPQH-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.15
Rot. Bonds5

About 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide

4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide (PubChem CID 82771535) has the molecular formula C13H15Cl2F2NO and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
PubChem CID82771535
Molecular FormulaC13H15Cl2F2NO
Molecular Weight310.17 g/mol
Exact Mass309.05
IUPAC Name4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2F2NO/c1-3-13(4-2,7-14)18-12(19)8-5-11(17)9(15)6-10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyYUBZKCIXVVDPQH-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 82773237
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
4-chloro-2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82771628
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
4-chloro-N-(1-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 82771853
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide?
The IUPAC name of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide (CID 82771535) is 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide?
The canonical SMILES for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide is CCC(CC)(CCl)NC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide?
The InChIKey is YUBZKCIXVVDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2F2NO/c1-3-13(4-2,7-14)18-12(19)8-5-11(17)9(15)6-10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide?
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide has a molecular weight of 310.17 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 82771535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).