2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid

C20H23F2NO3 — CID 21301133

IUPAC2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(C(C)(F)F)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C20H23F2NO3/c1-20(21,22)16-8-10-17(11-9-16)26-18(15-6-4-3-5-7-15)12-13-23(2)14-19(24)25/h3-11,18H,12-14H2,1-2H3,(H,24,25)
InChIKeyJOQNYYAHMZIQOZ-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.32
Rot. Bonds9

About 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid

2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid (PubChem CID 21301133) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
PubChem CID21301133
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(C(C)(F)F)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C20H23F2NO3/c1-20(21,22)16-8-10-17(11-9-16)26-18(15-6-4-3-5-7-15)12-13-23(2)14-19(24)25/h3-11,18H,12-14H2,1-2H3,(H,24,25)
InChIKeyJOQNYYAHMZIQOZ-UHFFFAOYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 87965909
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
CID 18677910
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162
lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
CID 101120665
ethyl 2-[methyl-(3-naphthalen-2-yloxy-3-phenylpropyl)amino]acetate
CID 21019935
5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
CID 88947630
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid (CID 21301133) is 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid is CN(CCC(Oc1ccc(C(C)(F)F)cc1)c1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid?
The InChIKey is JOQNYYAHMZIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3/c1-20(21,22)16-8-10-17(11-9-16)26-18(15-6-4-3-5-7-15)12-13-23(2)14-19(24)25/h3-11,18H,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid?
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid has a molecular weight of 363.40 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid is sourced from PubChem (CID 21301133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).