5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid

C14H20F3NO3 — CID 163837112

IUPAC5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid
SMILESCCCC(CCCNCc1ccc(C(=O)O)o1)C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-2-4-10(14(15,16)17)5-3-8-18-9-11-6-7-12(21-11)13(19)20/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyOISFJECADXSFJL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.83
Rot. Bonds9

About 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid

5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid (PubChem CID 163837112) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid
PubChem CID163837112
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid
SMILESCCCC(CCCNCc1ccc(C(=O)O)o1)C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-2-4-10(14(15,16)17)5-3-8-18-9-11-6-7-12(21-11)13(19)20/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyOISFJECADXSFJL-UHFFFAOYSA-N
XLogP3.83
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 63316686
5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid
CID 113409692
5-[[3-(2-hydroxyethoxy)propylamino]methyl]furan-2-carboxylic acid
CID 106305544
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
6-[(5-ethylfuran-2-yl)methylamino]hexan-3-ol
CID 115697548
5-[(3-cyclohexyloxypropylamino)methyl]furan-2-carboxylic acid
CID 63317129
5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid
CID 115359103
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-hexylfuran-2-carboxylic acid
CID 86015959
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid (CID 163837112) is 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid is CCCC(CCCNCc1ccc(C(=O)O)o1)C(F)(F)F.
What is the InChIKey of 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid?
The InChIKey is OISFJECADXSFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-2-4-10(14(15,16)17)5-3-8-18-9-11-6-7-12(21-11)13(19)20/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20).
What are the key properties of 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid?
5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 163837112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).