2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid

C13H17F2NO2 — CID 114059584

IUPAC2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(C)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-7-16(8-12(17)18)9(2)10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyQXYYTFUWSPYDIZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.82
Rot. Bonds6

About 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid

2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid (PubChem CID 114059584) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid
PubChem CID114059584
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(C)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-7-16(8-12(17)18)9(2)10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyQXYYTFUWSPYDIZ-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-hydroxyphenyl)ethyl-propylamino]acetic acid
CID 65064982
2-[acetyl(propyl)amino]-2-(2,3-difluorophenyl)acetic acid
CID 63704797
2-[1-(4-bromophenyl)ethyl-propylamino]acetic acid
CID 65064536
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
2-[ethyl-[1-(2-hydroxyphenyl)ethyl]amino]acetic acid
CID 65063433
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[carboxymethyl-[(1S)-1-naphthalen-1-ylethyl]amino]acetic acid
CID 118026822
2-[propyl(1-pyridin-3-ylethyl)amino]acetic acid
CID 65064646
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
2-[1-(3-methylthiophen-2-yl)ethyl-propylamino]acetic acid
CID 65064699

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid?
The IUPAC name of 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid (CID 114059584) is 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid is CCCN(CC(=O)O)C(C)c1cccc(F)c1F.
What is the InChIKey of 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid?
The InChIKey is QXYYTFUWSPYDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-7-16(8-12(17)18)9(2)10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid?
2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid has a molecular weight of 257.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-difluorophenyl)ethyl-propylamino]acetic acid is sourced from PubChem (CID 114059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).