2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid

C13H15F4NO2 — CID 122039932

IUPAC2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H15F4NO2/c1-2-5-18(8-12(19)20)7-9-6-10(13(15,16)17)3-4-11(9)14/h3-4,6H,2,5,7-8H2,1H3,(H,19,20)
InChIKeyVZKBDUKWAGNPLU-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.14
Rot. Bonds6

About 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid

2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid (PubChem CID 122039932) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
PubChem CID122039932
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H15F4NO2/c1-2-5-18(8-12(19)20)7-9-6-10(13(15,16)17)3-4-11(9)14/h3-4,6H,2,5,7-8H2,1H3,(H,19,20)
InChIKeyVZKBDUKWAGNPLU-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
2-[N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 55136889
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid (CID 122039932) is 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid?
The InChIKey is VZKBDUKWAGNPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-2-5-18(8-12(19)20)7-9-6-10(13(15,16)17)3-4-11(9)14/h3-4,6H,2,5,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid?
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid has a molecular weight of 293.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid is sourced from PubChem (CID 122039932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).