N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C15H19ClF3NO — CID 114304583

IUPACN-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCC(CC)(CCl)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19ClF3NO/c1-3-14(4-2,10-16)20-13(21)9-11-5-7-12(8-6-11)15(17,18)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyLTYHZBTUPAEIDM-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.16
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 114304583) has the molecular formula C15H19ClF3NO and a molecular weight of 321.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID114304583
Molecular FormulaC15H19ClF3NO
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCC(CC)(CCl)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19ClF3NO/c1-3-14(4-2,10-16)20-13(21)9-11-5-7-12(8-6-11)15(17,18)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyLTYHZBTUPAEIDM-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.16
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]-2-(4-fluorophenyl)acetamide
CID 114304696
N-(1-amino-2-methylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119523391
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-naphthalen-2-ylacetamide
CID 107867586
N-(3-ethylpentan-3-yl)-2-(4-sulfanylphenyl)acetamide
CID 107031119
N-(2-hydroxy-2-methylbutyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65114973
N-[3-(hydroxymethyl)pentan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 62520655
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
N-(2-chloroethyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 63395080
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-thiophen-2-ylacetamide
CID 107867609
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 114304583) is N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCC(CC)(CCl)NC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LTYHZBTUPAEIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NO/c1-3-14(4-2,10-16)20-13(21)9-11-5-7-12(8-6-11)15(17,18)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[3-(chloromethyl)pentan-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 321.77 g/mol, XLogP of 4.16, 6 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]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 114304583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).