1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid

C12H13BrFNO2 — CID 116944108

IUPAC1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESNC(c1cc(Br)ccc1F)C1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrFNO2/c13-7-2-3-9(14)8(6-7)10(15)12(11(16)17)4-1-5-12/h2-3,6,10H,1,4-5,15H2,(H,16,17)
InChIKeyZLWBSPVKTAALAC-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.84
Rot. Bonds3

About 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944108) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944108
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESNC(c1cc(Br)ccc1F)C1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrFNO2/c13-7-2-3-9(14)8(6-7)10(15)12(11(16)17)4-1-5-12/h2-3,6,10H,1,4-5,15H2,(H,16,17)
InChIKeyZLWBSPVKTAALAC-UHFFFAOYSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944321
(5-bromo-2-fluorophenyl)-(1-phenylcyclopentyl)methanamine
CID 79721756
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(5-bromo-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 116761622
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
amino-(5-bromo-2-fluorophenyl)methanol
CID 116939684
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413
2-(5-bromo-2-fluorophenyl)-2-chloroacetamide
CID 62226242
1-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599079
1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
CID 116958816

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid (CID 116944108) is 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid is NC(c1cc(Br)ccc1F)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZLWBSPVKTAALAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-7-2-3-9(14)8(6-7)10(15)12(11(16)17)4-1-5-12/h2-3,6,10H,1,4-5,15H2,(H,16,17).
What are the key properties of 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).