3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid

C14H19F2NO3 — CID 65066943

IUPAC3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C14H19F2NO3/c1-9(13(18)19)8-17(3)10(2)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyJJRCHLOYZIIDOA-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.00
Rot. Bonds7

About 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid

3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65066943) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65066943
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C14H19F2NO3/c1-9(13(18)19)8-17(3)10(2)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyJJRCHLOYZIIDOA-UHFFFAOYSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
1-[4-(difluoromethoxy)phenyl]-5-methylhexan-1-ol
CID 83158840
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 46808314
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid (CID 65066943) is 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(C)c1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JJRCHLOYZIIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-9(13(18)19)8-17(3)10(2)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid?
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65066943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).