N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide

C14H19ClFNO — CID 113400388

IUPACN-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H19ClFNO/c1-4-14(5-2,9-15)17-13(18)12-7-6-11(16)8-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJFDRBTIQAQGVKU-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.66
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide

N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide (PubChem CID 113400388) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
PubChem CID113400388
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H19ClFNO/c1-4-14(5-2,9-15)17-13(18)12-7-6-11(16)8-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJFDRBTIQAQGVKU-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.66
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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
CID 114008483
4-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzamide
CID 75519360
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
N'-acetyl-4-fluoro-2-methylbenzohydrazide
CID 115745372
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
N-[3-(chloromethyl)pentan-3-yl]-2-(4-fluorophenyl)acetamide
CID 114304696
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
N-(3-ethylpentan-3-yl)-2-methyl-4-sulfamoylbenzamide
CID 65042610
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide (CID 113400388) is N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide is CCC(CC)(CCl)NC(=O)c1ccc(F)cc1C.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide?
The InChIKey is JFDRBTIQAQGVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-4-14(5-2,9-15)17-13(18)12-7-6-11(16)8-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide?
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide has a molecular weight of 271.76 g/mol, XLogP of 3.66, 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]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 113400388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).