amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate

C14H16F3NO3 — CID 166048940

IUPACamino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
SMILESC=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)ON)cc1F
InChIInChI=1S/C14H16F3NO3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(19)21-18/h4,6-8H,1,5,18H2,2-3H3/t8-/m0/s1
InChIKeyLYNLOYIPLYKVGZ-QMMMGPOBSA-N
MW303.28 g/mol
LogP3.15
Rot. Bonds6

About amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate

amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate (PubChem CID 166048940) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate.

Molecular Properties

Compound Nameamino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
PubChem CID166048940
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nameamino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
SMILESC=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)ON)cc1F
InChIInChI=1S/C14H16F3NO3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(19)21-18/h4,6-8H,1,5,18H2,2-3H3/t8-/m0/s1
InChIKeyLYNLOYIPLYKVGZ-QMMMGPOBSA-N
XLogP3.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
CID 155744379
methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
CID 155428689
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
CID 155413766
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
CID 155744400
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
4-ethenyl-3-fluoro-N-propan-2-ylbenzamide
CID 154814881
1-ethenyl-4-(1-ethoxyethoxy)-2-fluorobenzene
CID 22621299
1-(4-ethenyl-2,5-difluorophenyl)ethanone
CID 142110375
1-ethenyl-4-propan-2-yloxy-2-(trifluoromethyl)benzene
CID 175665810
2-[4-(aminomethyl)-2-fluorophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 107665393

Frequently Asked Questions

What is the IUPAC name of amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate?
The IUPAC name of amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate (CID 166048940) is amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate.
What is the SMILES notation for amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate?
The canonical SMILES for amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate is C=Cc1cc(C(F)(F)CC)c(O[C@@H](C)C(=O)ON)cc1F.
What is the InChIKey of amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate?
The InChIKey is LYNLOYIPLYKVGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-4-9-6-10(14(16,17)5-2)12(7-11(9)15)20-8(3)13(19)21-18/h4,6-8H,1,5,18H2,2-3H3/t8-/m0/s1.
What are the key properties of amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate?
amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate has a molecular weight of 303.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate is sourced from PubChem (CID 166048940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).