1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone

C13H14BrF2NO — CID 114166852

IUPAC1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H14BrF2NO/c14-10-3-4-11(15)9(13(10)16)6-12(18)7-1-2-8(17)5-7/h3-4,7-8H,1-2,5-6,17H2
InChIKeyUSXDYBMTHRJSGD-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.97
Rot. Bonds3

About 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone

1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone (PubChem CID 114166852) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
PubChem CID114166852
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H14BrF2NO/c14-10-3-4-11(15)9(13(10)16)6-12(18)7-1-2-8(17)5-7/h3-4,7-8H,1-2,5-6,17H2
InChIKeyUSXDYBMTHRJSGD-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone (CID 114166852) is 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone is NC1CCC(C(=O)Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The InChIKey is USXDYBMTHRJSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-10-3-4-11(15)9(13(10)16)6-12(18)7-1-2-8(17)5-7/h3-4,7-8H,1-2,5-6,17H2.
What are the key properties of 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone has a molecular weight of 318.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone is sourced from PubChem (CID 114166852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).