2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid

C12H15ClFNO2 — CID 81155924

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyOEMUMHVGGBFEQT-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.77
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 81155924) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID81155924
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyOEMUMHVGGBFEQT-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl-propan-2-ylamino]acetic acid
CID 122043892
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 54988874
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid (CID 81155924) is 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is OEMUMHVGGBFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 259.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 81155924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).