3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid

C15H19BrFNO2 — CID 82974002

IUPAC3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO2/c1-9(13-8-11(16)5-6-14(13)17)18-12-4-2-3-10(7-12)15(19)20/h5-6,8-10,12,18H,2-4,7H2,1H3,(H,19,20)
InChIKeyKDSFDZUIRHDSGQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.88
Rot. Bonds4

About 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid

3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 82974002) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID82974002
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO2/c1-9(13-8-11(16)5-6-14(13)17)18-12-4-2-3-10(7-12)15(19)20/h5-6,8-10,12,18H,2-4,7H2,1H3,(H,19,20)
InChIKeyKDSFDZUIRHDSGQ-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 82974002) is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1F.
What is the InChIKey of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KDSFDZUIRHDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-9(13-8-11(16)5-6-14(13)17)18-12-4-2-3-10(7-12)15(19)20/h5-6,8-10,12,18H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid?
3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82974002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).