2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide

C14H18BrF2NO2 — CID 107098793

IUPAC2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H18BrF2NO2/c1-3-4-5-6-18-14(19)9(2)20-12-8-10(15)7-11(16)13(12)17/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyNVXCWXJFBIBPGI-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.80
Rot. Bonds7

About 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide

2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide (PubChem CID 107098793) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide
PubChem CID107098793
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H18BrF2NO2/c1-3-4-5-6-18-14(19)9(2)20-12-8-10(15)7-11(16)13(12)17/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyNVXCWXJFBIBPGI-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide
CID 102948921
2-(2-bromo-5-fluorophenoxy)-N-pentylpropanamide
CID 81495069
2-(4-amino-2,5-difluorophenoxy)-N-pentylpropanamide
CID 63598119
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
(2S)-N-butyl-2-(2,5-difluorophenoxy)propanamide
CID 95973725
2-(5-bromo-2,3-difluorophenoxy)pentanehydrazide
CID 107101957
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
2-(4-acetyl-2-fluorophenoxy)-N-butylpropanamide
CID 115679511
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide?
The IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide (CID 107098793) is 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide is CCCCCNC(=O)C(C)Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide?
The InChIKey is NVXCWXJFBIBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c1-3-4-5-6-18-14(19)9(2)20-12-8-10(15)7-11(16)13(12)17/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide?
2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide has a molecular weight of 350.20 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenoxy)-N-pentylpropanamide is sourced from PubChem (CID 107098793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).