2-(benzylamino)-2-(3-fluorophenyl)butanoic acid

C17H18FNO2 — CID 114871957

IUPAC2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
SMILESCCC(NCc1ccccc1)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-17(16(20)21,14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,19H,2,12H2,1H3,(H,20,21)
InChIKeyHTDZYTFMFIMPEV-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.31
Rot. Bonds6

About 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid

2-(benzylamino)-2-(3-fluorophenyl)butanoic acid (PubChem CID 114871957) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
PubChem CID114871957
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
SMILESCCC(NCc1ccccc1)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-17(16(20)21,14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,19H,2,12H2,1H3,(H,20,21)
InChIKeyHTDZYTFMFIMPEV-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
CID 114871982
2-(2-fluoroanilino)-2-(3-fluorophenyl)butanoic acid
CID 114871976
2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid
CID 114871972
2-(3-fluorophenyl)-2-(methylamino)butanamide
CID 114871926
N-[2-(3-fluorophenyl)propan-2-yl]-2-phenylacetamide
CID 12790289
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-(3-fluorophenyl)-2-(2-methoxyethylamino)butanamide
CID 114872011
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid?
The IUPAC name of 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid (CID 114871957) is 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid is CCC(NCc1ccccc1)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid?
The InChIKey is HTDZYTFMFIMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-17(16(20)21,14-9-6-10-15(18)11-14)19-12-13-7-4-3-5-8-13/h3-11,19H,2,12H2,1H3,(H,20,21).
What are the key properties of 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid?
2-(benzylamino)-2-(3-fluorophenyl)butanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(3-fluorophenyl)butanoic acid is sourced from PubChem (CID 114871957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).