2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid

C14H16FN3O2 — CID 82345013

IUPAC2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid
SMILESO=C(O)C(NCCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c15-12-4-2-11(3-5-12)13(14(19)20)17-6-1-8-18-9-7-16-10-18/h2-5,7,9-10,13,17H,1,6,8H2,(H,19,20)
InChIKeyJTSQQJHYXCHKCR-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.83
Rot. Bonds7

About 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid

2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid (PubChem CID 82345013) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid
PubChem CID82345013
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid
SMILESO=C(O)C(NCCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c15-12-4-2-11(3-5-12)13(14(19)20)17-6-1-8-18-9-7-16-10-18/h2-5,7,9-10,13,17H,1,6,8H2,(H,19,20)
InChIKeyJTSQQJHYXCHKCR-UHFFFAOYSA-N
XLogP1.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12870500
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}-3-phenylpropanoic acid
CID 24776238
(S)-2-(3-((1H-imidazol-1-yl)methyl)benzamido)-3-phenylpropanoic acid
CID 16124929
(2S,3R)-2-(3-((1H-imidazol-1-yl)methyl)benzamido)-3-methylpentanoic acid
CID 44420775
2-[4-(2-Imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride
CID 12870435
4-[4-(Imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride
CID 12870530
2-(4-((1H-imidazol-1-yl)methyl)phenyl)acetic acid
CID 44375743
1-[Carboxy(phenyl)methyl]imidazole-2-carboxylic acid
CID 163213891
Methyl 3-(3-fluorophenyl)-2-(imidazole-1-carbonylamino)propanoate
CID 44274971
Methyl 2-(imidazole-1-carbonylamino)-3-phenylpropanoate
CID 44275075
2-(4-Benzamidoimidazol-1-yl)octanoic acid
CID 44359664

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid (CID 82345013) is 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid is O=C(O)C(NCCCn1ccnc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid?
The InChIKey is JTSQQJHYXCHKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-12-4-2-11(3-5-12)13(14(19)20)17-6-1-8-18-9-7-16-10-18/h2-5,7,9-10,13,17H,1,6,8H2,(H,19,20).
What are the key properties of 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid?
2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid has a molecular weight of 277.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3-imidazol-1-ylpropylamino)acetic acid is sourced from PubChem (CID 82345013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).