2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid

C16H16F3NO3 — CID 122036729

IUPAC2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H16F3NO3/c1-10(15(21)22)20(2)9-13-6-7-14(23-13)11-4-3-5-12(8-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyBPCXHDTZIGNIST-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.87
Rot. Bonds5

About 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid

2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid (PubChem CID 122036729) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
PubChem CID122036729
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H16F3NO3/c1-10(15(21)22)20(2)9-13-6-7-14(23-13)11-4-3-5-12(8-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyBPCXHDTZIGNIST-UHFFFAOYSA-N
XLogP3.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
CID 122036952
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 31150878
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17210670
N-methyl-N-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 56777615
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid (CID 122036729) is 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid?
The InChIKey is BPCXHDTZIGNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-10(15(21)22)20(2)9-13-6-7-14(23-13)11-4-3-5-12(8-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid?
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid has a molecular weight of 327.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122036729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).