(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

C14H14ClFN2O3 — CID 96533534

IUPAC(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O3/c1-3-6-17-13(19)8-18-14(20)9(2)21-12-5-4-10(16)7-11(12)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,19)(H,18,20)/t9-/m0/s1
InChIKeyKEOONUSHMYYJOU-VIFPVBQESA-N
MW312.73 g/mol
LogP1.11
Rot. Bonds6

About (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (PubChem CID 96533534) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
PubChem CID96533534
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O3/c1-3-6-17-13(19)8-18-14(20)9(2)21-12-5-4-10(16)7-11(12)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,19)(H,18,20)/t9-/m0/s1
InChIKeyKEOONUSHMYYJOU-VIFPVBQESA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide 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-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
2-(2-chlorophenoxy)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 43058809
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
2-(2-chlorophenoxy)-N-(2-chloroprop-2-enyl)propanamide
CID 115636700
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888
2-(3-bromophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 84584773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (CID 96533534) is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is C#CCNC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The InChIKey is KEOONUSHMYYJOU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-3-6-17-13(19)8-18-14(20)9(2)21-12-5-4-10(16)7-11(12)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,19)(H,18,20)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide has a molecular weight of 312.73 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is sourced from PubChem (CID 96533534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).