3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid

C13H17F2NO2 — CID 65060898

IUPAC3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(F)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H17F2NO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyYICGSAWIZPTFIQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.65
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid

3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 65060898) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
PubChem CID65060898
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(F)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H17F2NO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyYICGSAWIZPTFIQ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-amino-N-[(3,4-difluorophenyl)methyl]-N-ethylpropanamide
CID 54872566
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluorophenol
CID 107693937

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid (CID 65060898) is 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1ccc(F)c(F)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is YICGSAWIZPTFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid?
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 65060898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).