(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid

C13H11ClF2O3 — CID 155412847

IUPAC(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid
SMILESC#CC[C@H](Oc1ccc(Cl)cc1C(C)(F)F)C(=O)O
InChIInChI=1S/C13H11ClF2O3/c1-3-4-11(12(17)18)19-10-6-5-8(14)7-9(10)13(2,15)16/h1,5-7,11H,4H2,2H3,(H,17,18)/t11-/m0/s1
InChIKeyJGYODBQWCAIVFM-NSHDSACASA-N
MW288.68 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid

(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid (PubChem CID 155412847) has the molecular formula C13H11ClF2O3 and a molecular weight of 288.68 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid
PubChem CID155412847
Molecular FormulaC13H11ClF2O3
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Name(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid
SMILESC#CC[C@H](Oc1ccc(Cl)cc1C(C)(F)F)C(=O)O
InChIInChI=1S/C13H11ClF2O3/c1-3-4-11(12(17)18)19-10-6-5-8(14)7-9(10)13(2,15)16/h1,5-7,11H,4H2,2H3,(H,17,18)/t11-/m0/s1
InChIKeyJGYODBQWCAIVFM-NSHDSACASA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid (CID 155412847) is (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid is C#CC[C@H](Oc1ccc(Cl)cc1C(C)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid?
The InChIKey is JGYODBQWCAIVFM-NSHDSACASA-N. The full InChI is InChI=1S/C13H11ClF2O3/c1-3-4-11(12(17)18)19-10-6-5-8(14)7-9(10)13(2,15)16/h1,5-7,11H,4H2,2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid?
(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid has a molecular weight of 288.68 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid is sourced from PubChem (CID 155412847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).