2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid

C12H14ClF2NO3 — CID 62639812

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H14ClF2NO3/c1-7(11(17)18)16(2)6-8-5-9(13)3-4-10(8)19-12(14)15/h3-5,7,12H,6H2,1-2H3,(H,17,18)
InChIKeyFBYIOGBNORKTRD-UHFFFAOYSA-N
MW293.70 g/mol
LogP2.85
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid (PubChem CID 62639812) has the molecular formula C12H14ClF2NO3 and a molecular weight of 293.70 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
PubChem CID62639812
Molecular FormulaC12H14ClF2NO3
Molecular Weight293.70 g/mol
Exact Mass293.06
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H14ClF2NO3/c1-7(11(17)18)16(2)6-8-5-9(13)3-4-10(8)19-12(14)15/h3-5,7,12H,6H2,1-2H3,(H,17,18)
InChIKeyFBYIOGBNORKTRD-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036987
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 122036939
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid (CID 62639812) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is FBYIOGBNORKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3/c1-7(11(17)18)16(2)6-8-5-9(13)3-4-10(8)19-12(14)15/h3-5,7,12H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 293.70 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 62639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).