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

C13H14BrF2NO — CID 106272523

IUPAC1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCC1
InChIInChI=1S/C13H14BrF2NO/c14-9-3-4-10(15)8(12(9)16)7-11(18)13(17)5-1-2-6-13/h3-4H,1-2,5-7,17H2
InChIKeyPBOUVDYMTMMVQO-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.11
Rot. Bonds3

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

1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone (PubChem CID 106272523) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
PubChem CID106272523
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCC1
InChIInChI=1S/C13H14BrF2NO/c14-9-3-4-10(15)8(12(9)16)7-11(18)13(17)5-1-2-6-13/h3-4H,1-2,5-7,17H2
InChIKeyPBOUVDYMTMMVQO-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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-(1-hydroxycycloheptyl)ethanone
CID 106266312
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 114166834
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060
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-cyclobutylethanone
CID 106266083
1-(1-aminocyclohexyl)-2-(2,3-difluorophenyl)ethanone
CID 116550631
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone (CID 106272523) is 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone is NC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCC1.
What is the InChIKey of 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
The InChIKey is PBOUVDYMTMMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-9-3-4-10(15)8(12(9)16)7-11(18)13(17)5-1-2-6-13/h3-4H,1-2,5-7,17H2.
What are the key properties of 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone?
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone has a molecular weight of 318.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone is sourced from PubChem (CID 106272523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).