2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid

C18H22FNO3 — CID 122129177

IUPAC2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2ccccc2F)o1)C(=O)O
InChIInChI=1S/C18H22FNO3/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyYNHWJXCAROLHPO-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.07
Rot. Bonds8

About 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid (PubChem CID 122129177) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
PubChem CID122129177
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2ccccc2F)o1)C(=O)O
InChIInChI=1S/C18H22FNO3/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyYNHWJXCAROLHPO-UHFFFAOYSA-N
XLogP4.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]ethanol;hydrochloride
CID 6464178
N',N'-diethyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17331952
3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methylbutan-2-yl)propanamide
CID 46554729
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723490
2-ethyl-2-[[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]methyl]butanoic acid
CID 122129140
2-[3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214280
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3-methoxypropan-1-amine
CID 17206989
N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214750
(2S)-2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-2-phenylacetamide
CID 95042639
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724191
N-[2-(ethylamino)ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 119506756
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid (CID 122129177) is 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(-c2ccccc2F)o1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid?
The InChIKey is YNHWJXCAROLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid has a molecular weight of 319.38 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).