3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid

C10H12F3NO4 — CID 166274135

IUPAC3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid
SMILESO=C(O)CC(O)CNCc1cc(C(F)(F)F)co1
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)6-1-8(18-5-6)4-14-3-7(15)2-9(16)17/h1,5,7,14-15H,2-4H2,(H,16,17)
InChIKeyKXCYZYOHHZDFGO-UHFFFAOYSA-N
MW267.20 g/mol
LogP1.22
Rot. Bonds6

About 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid

3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid (PubChem CID 166274135) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid
PubChem CID166274135
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Name3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid
SMILESO=C(O)CC(O)CNCc1cc(C(F)(F)F)co1
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)6-1-8(18-5-6)4-14-3-7(15)2-9(16)17/h1,5,7,14-15H,2-4H2,(H,16,17)
InChIKeyKXCYZYOHHZDFGO-UHFFFAOYSA-N
XLogP1.22
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid (CID 166274135) is 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid is O=C(O)CC(O)CNCc1cc(C(F)(F)F)co1.
What is the InChIKey of 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid?
The InChIKey is KXCYZYOHHZDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4/c11-10(12,13)6-1-8(18-5-6)4-14-3-7(15)2-9(16)17/h1,5,7,14-15H,2-4H2,(H,16,17).
What are the key properties of 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid?
3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid has a molecular weight of 267.20 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(trifluoromethyl)furan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 166274135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).