4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

C13H16ClF2NO2 — CID 82773237

IUPAC4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H16ClF2NO2/c1-3-13(4-2,7-18)17-12(19)8-5-11(16)9(14)6-10(8)15/h5-6,18H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyJDAQDOVYTZEUQD-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.90
Rot. Bonds5

About 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (PubChem CID 82773237) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.72 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
PubChem CID82773237
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H16ClF2NO2/c1-3-13(4-2,7-18)17-12(19)8-5-11(16)9(14)6-10(8)15/h5-6,18H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyJDAQDOVYTZEUQD-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
4-chloro-2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82771628
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
2-chloro-4,5-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64556023
2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzamide
CID 113341083
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
2,4,6-trifluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 107866560
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (CID 82773237) is 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is CCC(CC)(CO)NC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The InChIKey is JDAQDOVYTZEUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-3-13(4-2,7-18)17-12(19)8-5-11(16)9(14)6-10(8)15/h5-6,18H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide has a molecular weight of 291.72 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is sourced from PubChem (CID 82773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).