1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid

C12H13BrFNO2 — CID 82973600

IUPAC1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CC(C(=O)O)C1
InChIInChI=1S/C12H13BrFNO2/c1-7(15-5-8(6-15)12(16)17)10-3-2-9(13)4-11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyFSHRIQYKTAWKJO-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.67
Rot. Bonds3

About 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid

1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 82973600) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
PubChem CID82973600
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CC(C(=O)O)C1
InChIInChI=1S/C12H13BrFNO2/c1-7(15-5-8(6-15)12(16)17)10-3-2-9(13)4-11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyFSHRIQYKTAWKJO-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745400
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
2-[1-[1-(5-bromo-2-fluorophenyl)ethyl]azetidin-3-yl]acetic acid
CID 82973801
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 82973699
2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54914947
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid (CID 82973600) is 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid is CC(c1ccc(Br)cc1F)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is FSHRIQYKTAWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-7(15-5-8(6-15)12(16)17)10-3-2-9(13)4-11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 82973600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).