1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone

C14H18BrFN2O — CID 13355549

IUPAC1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCCCC2)cc1Br
InChIInChI=1S/C14H18BrFN2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8,17H2
InChIKeySFXIGVKZZQLNRG-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone

1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone (PubChem CID 13355549) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone
PubChem CID13355549
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCCCC2)cc1Br
InChIInChI=1S/C14H18BrFN2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8,17H2
InChIKeySFXIGVKZZQLNRG-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone?
The IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone (CID 13355549) is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone?
The canonical SMILES for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone is Nc1c(F)cc(C(=O)CNC2CCCCC2)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone?
The InChIKey is SFXIGVKZZQLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,18H,1-5,8,17H2.
What are the key properties of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone?
1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone has a molecular weight of 329.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclohexylamino)ethanone is sourced from PubChem (CID 13355549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).