1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid

C13H15BrFNO2 — CID 115243086

IUPAC1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)3-6-16-8-13(4-5-13)12(17)18/h1-2,7,16H,3-6,8H2,(H,17,18)
InChIKeyJOEGMSOLBSORAL-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.59
Rot. Bonds6

About 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243086) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243086
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)3-6-16-8-13(4-5-13)12(17)18/h1-2,7,16H,3-6,8H2,(H,17,18)
InChIKeyJOEGMSOLBSORAL-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
2-[2-(5-bromo-2-fluorophenyl)ethylamino]acetamide
CID 20823780
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
N'-[2-(5-bromo-2-fluorophenyl)ethyl]ethane-1,2-diamine
CID 115195477
1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243065
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537310
3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214310
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243086) is 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNCCc2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JOEGMSOLBSORAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-1-2-11(15)9(7-10)3-6-16-8-13(4-5-13)12(17)18/h1-2,7,16H,3-6,8H2,(H,17,18).
What are the key properties of 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).