N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide

C14H19F2NO3 — CID 104858238

IUPACN-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(F)(F)CO)c1
InChIInChI=1S/C14H19F2NO3/c1-11-4-2-5-12(8-11)20-7-3-6-13(19)17-9-14(15,16)10-18/h2,4-5,8,18H,3,6-7,9-10H2,1H3,(H,17,19)
InChIKeyQLKRZBTYSVYBOW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.90
Rot. Bonds8

About N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide

N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide (PubChem CID 104858238) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
PubChem CID104858238
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(F)(F)CO)c1
InChIInChI=1S/C14H19F2NO3/c1-11-4-2-5-12(8-11)20-7-3-6-13(19)17-9-14(15,16)10-18/h2,4-5,8,18H,3,6-7,9-10H2,1H3,(H,17,19)
InChIKeyQLKRZBTYSVYBOW-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
N-(2,2-difluoro-3-hydroxypropyl)-4-(4-methylphenoxy)butanamide
CID 104857867
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
4-(3-methylphenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 24584159
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-(3-methylphenoxy)butanamide
CID 111451808
5-(3-methylphenoxy)-N-prop-2-ynylpentanamide
CID 60584237
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide (CID 104858238) is N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)NCC(F)(F)CO)c1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide?
The InChIKey is QLKRZBTYSVYBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-11-4-2-5-12(8-11)20-7-3-6-13(19)17-9-14(15,16)10-18/h2,4-5,8,18H,3,6-7,9-10H2,1H3,(H,17,19).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide?
N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide has a molecular weight of 287.31 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 104858238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).