3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid

C13H16ClF2NO3 — CID 61009362

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2NO3/c1-2-17(6-5-12(18)19)8-9-7-10(14)3-4-11(9)20-13(15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyOROIESUACKTAJJ-UHFFFAOYSA-N
MW307.72 g/mol
LogP3.24
Rot. Bonds8

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid

3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid (PubChem CID 61009362) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
PubChem CID61009362
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2NO3/c1-2-17(6-5-12(18)19)8-9-7-10(14)3-4-11(9)20-13(15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyOROIESUACKTAJJ-UHFFFAOYSA-N
XLogP3.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 114058133
4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
CID 122004669
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
CID 115631731
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid (CID 61009362) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The InChIKey is OROIESUACKTAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3/c1-2-17(6-5-12(18)19)8-9-7-10(14)3-4-11(9)20-13(15)16/h3-4,7,13H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid has a molecular weight of 307.72 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).