2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid

C14H20FNO2 — CID 122129230

IUPAC2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H20FNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyKPHPEHOUTVJIFZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.81
Rot. Bonds7

About 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid (PubChem CID 122129230) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
PubChem CID122129230
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H20FNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyKPHPEHOUTVJIFZ-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
3-[(3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582738
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
2-ethoxy-N-[(3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 114940815
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid (CID 122129230) is 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid?
The InChIKey is KPHPEHOUTVJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-3-14(4-2,13(17)18)10-16-9-11-6-5-7-12(15)8-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).