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

C14H20FNO2 — CID 114871982

IUPAC2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
SMILESCCC(NCC(C)C)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-4-14(13(17)18,16-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyBPXVJLGUWWRKSW-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.76
Rot. Bonds6

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

2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid (PubChem CID 114871982) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
PubChem CID114871982
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
SMILESCCC(NCC(C)C)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-4-14(13(17)18,16-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyBPXVJLGUWWRKSW-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
CID 114871957
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
CID 54894807
2-(2-fluoroanilino)-2-(3-fluorophenyl)butanoic acid
CID 114871976
2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid
CID 114871972
2-(4-methoxyphenyl)-2-(2-methylpropylamino)butanoic acid
CID 61002875
2-(3-fluorophenyl)-2-(methylamino)butanamide
CID 114871926
2-(3-fluorophenyl)-2-(2-hydroxypropylamino)propanoic acid
CID 114991216
2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
2-(3-fluorophenyl)-2-(2-methoxyethylamino)butanamide
CID 114872011
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
2-cyclopropyl-2-(3-fluorophenyl)propanoic acid
CID 83834060

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid?
The IUPAC name of 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid (CID 114871982) is 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid?
The canonical SMILES for 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid is CCC(NCC(C)C)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid?
The InChIKey is BPXVJLGUWWRKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-14(13(17)18,16-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid?
2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 114871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).