2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid

C12H15F2NO3 — CID 119134927

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO3/c1-8(11(16)17)15(2)7-9-4-3-5-10(6-9)18-12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyLIFLNQLYLLNTFQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.19
Rot. Bonds6

About 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid

2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid (PubChem CID 119134927) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
PubChem CID119134927
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO3/c1-8(11(16)17)15(2)7-9-4-3-5-10(6-9)18-12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyLIFLNQLYLLNTFQ-UHFFFAOYSA-N
XLogP2.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[[3-(difluoromethoxy)phenyl]methyl]amino]propanoic acid
CID 122100606
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 134038490
N-[[3-(difluoromethoxy)phenyl]methyl]-2-[ethyl(methyl)amino]-N-methyl-2-phenylacetamide
CID 56521543
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036978
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
(2S)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenylpropanamide
CID 7995629
phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
CID 47551164
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
(2R)-3-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-amine
CID 97057965

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid (CID 119134927) is 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cccc(OC(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is LIFLNQLYLLNTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-8(11(16)17)15(2)7-9-4-3-5-10(6-9)18-12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 119134927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).