3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid

C13H17F2NO3 — CID 107480863

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CN(CCO)CC(F)F)c1ccccc1
InChIInChI=1S/C13H17F2NO3/c14-12(15)9-16(6-7-17)8-11(13(18)19)10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H,18,19)
InChIKeyKYQOFTICPFUDDN-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.41
Rot. Bonds8

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid (PubChem CID 107480863) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
PubChem CID107480863
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CN(CCO)CC(F)F)c1ccccc1
InChIInChI=1S/C13H17F2NO3/c14-12(15)9-16(6-7-17)8-11(13(18)19)10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H,18,19)
InChIKeyKYQOFTICPFUDDN-UHFFFAOYSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4,4-difluoro-2-phenylbutanoic acid
CID 95757342
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-phenylpropanoic acid
CID 63068325
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylbutanamide
CID 107482538
3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
CID 64567111
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107480825
2-(diethylamino)ethanol;2-phenylpentanoic acid;hydrochloride
CID 21117618
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
CID 107481648
(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylacetamide
CID 107479341
2-[(2-chloro-2-phenylethyl)-(2-hydroxyethyl)amino]ethanol
CID 82214215
N-(cyanomethyl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 107485643
5-hydroxy-2-phenylpentanoic acid
CID 79006638

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid (CID 107480863) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid is O=C(O)C(CN(CCO)CC(F)F)c1ccccc1.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid?
The InChIKey is KYQOFTICPFUDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c14-12(15)9-16(6-7-17)8-11(13(18)19)10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2,(H,18,19).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 107480863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).