2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid

C14H17BrFNO3 — CID 82966847

IUPAC2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO3/c1-14(13(18)19,17-8-10-3-2-6-20-10)11-5-4-9(15)7-12(11)16/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyMVERCNQVIYGVGK-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.66
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid

2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid (PubChem CID 82966847) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
PubChem CID82966847
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO3/c1-14(13(18)19,17-8-10-3-2-6-20-10)11-5-4-9(15)7-12(11)16/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyMVERCNQVIYGVGK-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 60993059
ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993481
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 82966689
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
2-(4-bromo-2-fluorophenyl)-2-(oxan-2-ylmethylamino)acetamide
CID 71990927
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid (CID 82966847) is 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid is CC(NCC1CCCO1)(C(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The InChIKey is MVERCNQVIYGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-14(13(18)19,17-8-10-3-2-6-20-10)11-5-4-9(15)7-12(11)16/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid has a molecular weight of 346.20 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 82966847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).