1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone

C12H13F2NO — CID 116598534

IUPAC1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2ccc(F)cc2F)CCC1
InChIInChI=1S/C12H13F2NO/c13-9-3-2-8(10(14)7-9)6-11(16)12(15)4-1-5-12/h2-3,7H,1,4-6,15H2
InChIKeyITYBCJPSJOQOJO-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.96
Rot. Bonds3

About 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone

1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone (PubChem CID 116598534) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
PubChem CID116598534
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
SMILESNC1(C(=O)Cc2ccc(F)cc2F)CCC1
InChIInChI=1S/C12H13F2NO/c13-9-3-2-8(10(14)7-9)6-11(16)12(15)4-1-5-12/h2-3,7H,1,4-6,15H2
InChIKeyITYBCJPSJOQOJO-UHFFFAOYSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-aminocyclobutyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116598573
1-(1-aminocyclobutyl)-3-(2,4-difluorophenyl)propan-2-one
CID 116591321
1-(1-aminocyclobutyl)-2-(4-fluorophenyl)ethanone
CID 116598390
1-(1-aminocyclopropyl)-2-(4-bromo-2-fluorophenyl)ethanone
CID 116576707
1-(1-aminocyclopropyl)-2-(2-bromo-4-fluorophenyl)ethanone
CID 116576510
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
1-amino-N-[(2,4-difluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119278393
1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
CID 116604564
1-(1-aminocyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116558669
N-[(1-aminocyclohexyl)methyl]-2-(2,4-difluorophenyl)acetamide
CID 119404549
1-(1-aminocyclohexyl)-2-(2,3-difluorophenyl)ethanone
CID 116550631
2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750334

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone (CID 116598534) is 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone is NC1(C(=O)Cc2ccc(F)cc2F)CCC1.
What is the InChIKey of 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone?
The InChIKey is ITYBCJPSJOQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-9-3-2-8(10(14)7-9)6-11(16)12(15)4-1-5-12/h2-3,7H,1,4-6,15H2.
What are the key properties of 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone?
1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone has a molecular weight of 225.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 116598534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).