4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide

C12H13ClF3NO2 — CID 63309225

IUPAC4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESO=C(CCCCl)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c13-7-3-6-11(18)17-8-9-4-1-2-5-10(9)19-12(14,15)16/h1-2,4-5H,3,6-8H2,(H,17,18)
InChIKeyWPKHEYWHVLPMDE-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide

4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 63309225) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID63309225
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESO=C(CCCCl)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c13-7-3-6-11(18)17-8-9-4-1-2-5-10(9)19-12(14,15)16/h1-2,4-5H,3,6-8H2,(H,17,18)
InChIKeyWPKHEYWHVLPMDE-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 9451822
tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 34555299
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
2-(propan-2-ylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703769
2-(2-chloro-6-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 26012483
2-(4-chlorophenyl)sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 34322066
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]furan-2-carboxamide
CID 17464973
3-(3,4-dimethoxyphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34322367
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
4-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 63308069

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The IUPAC name of 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide (CID 63309225) is 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The canonical SMILES for 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide is O=C(CCCCl)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is WPKHEYWHVLPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c13-7-3-6-11(18)17-8-9-4-1-2-5-10(9)19-12(14,15)16/h1-2,4-5H,3,6-8H2,(H,17,18).
What are the key properties of 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 295.69 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 63309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).