4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide

C13H16ClF2NO2 — CID 55206157

IUPAC4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCl
InChIInChI=1S/C13H16ClF2NO2/c1-17(12(18)3-2-8-14)9-10-4-6-11(7-5-10)19-13(15)16/h4-7,13H,2-3,8-9H2,1H3
InChIKeyLEKOSTVFNJWBEI-UHFFFAOYSA-N
MW291.72 g/mol
LogP3.27
Rot. Bonds7

About 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide

4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide (PubChem CID 55206157) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.72 g/mol. Its IUPAC name is 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
PubChem CID55206157
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCl
InChIInChI=1S/C13H16ClF2NO2/c1-17(12(18)3-2-8-14)9-10-4-6-11(7-5-10)19-13(15)16/h4-7,13H,2-3,8-9H2,1H3
InChIKeyLEKOSTVFNJWBEI-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
4-(3-bromophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55344255
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915
N-[(4-bromophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 78848085
2-(3,5-dichlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112778072
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 55344317
N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
CID 55406974
N-[(4-bromophenyl)methyl]-2-[4-(difluoromethoxy)phenyl]-N-methylacetamide
CID 78807837
2-(2-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78762115
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The IUPAC name of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide (CID 55206157) is 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The InChIKey is LEKOSTVFNJWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-17(12(18)3-2-8-14)9-10-4-6-11(7-5-10)19-13(15)16/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide has a molecular weight of 291.72 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide is sourced from PubChem (CID 55206157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).