3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid

C14H19F2NO2 — CID 113329340

IUPAC3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cccc(C(F)F)c1)C(C)CC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-3-17(10(2)7-13(18)19)9-11-5-4-6-12(8-11)14(15)16/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyZWXCEJHJVBHGOT-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.31
Rot. Bonds7

About 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid

3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid (PubChem CID 113329340) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
PubChem CID113329340
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cccc(C(F)F)c1)C(C)CC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-3-17(10(2)7-13(18)19)9-11-5-4-6-12(8-11)14(15)16/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,18,19)
InChIKeyZWXCEJHJVBHGOT-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
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
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid (CID 113329340) is 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid is CCN(Cc1cccc(C(F)F)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid?
The InChIKey is ZWXCEJHJVBHGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-3-17(10(2)7-13(18)19)9-11-5-4-6-12(8-11)14(15)16/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid?
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid is sourced from PubChem (CID 113329340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).