2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid

C18H18F3NO2 — CID 21019856

IUPAC2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
SMILESO=C(O)CNCCC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)15-8-6-14(7-9-15)16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24)
InChIKeyNHAWUHYXYBPKRC-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.90
Rot. Bonds7

About 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid

2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid (PubChem CID 21019856) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
PubChem CID21019856
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
SMILESO=C(O)CNCCC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)15-8-6-14(7-9-15)16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24)
InChIKeyNHAWUHYXYBPKRC-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 57404446
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
1-(3-Trifluoromethylphenyl)-2-(2-carboxymethyl)aminopropane
CID 43670
N'-benzyl-N'-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796750
N',N'-bis[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796752
N',N'-bis[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796779
N'-benzyl-N'-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796788
Oxamic Acid/Ester, 36
CID 16112063
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
N-(2-phenylethyl)prop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948161
Glycine, N-[[4-(trifluoromethyl)phenyl]methyl]-
CID 16658015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The IUPAC name of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid (CID 21019856) is 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The canonical SMILES for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid is O=C(O)CNCCC(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The InChIKey is NHAWUHYXYBPKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c19-18(20,21)15-8-6-14(7-9-15)16(10-11-22-12-17(23)24)13-4-2-1-3-5-13/h1-9,16,22H,10-12H2,(H,23,24).
What are the key properties of 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid has a molecular weight of 337.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 21019856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).