1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone

C13H13ClFNO — CID 136555273

IUPAC1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CC2CC2C1
InChIInChI=1S/C13H13ClFNO/c14-12-5-11(15)2-1-8(12)4-13(17)16-6-9-3-10(9)7-16/h1-2,5,9-10H,3-4,6-7H2
InChIKeyMBYCZDICLINJBV-UHFFFAOYSA-N
MW253.70 g/mol
LogP2.50
Rot. Bonds2

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone (PubChem CID 136555273) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
PubChem CID136555273
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CC2CC2C1
InChIInChI=1S/C13H13ClFNO/c14-12-5-11(15)2-1-8(12)4-13(17)16-6-9-3-10(9)7-16/h1-2,5,9-10H,3-4,6-7H2
InChIKeyMBYCZDICLINJBV-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 99819047
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963737
N-[(3S,4R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
CID 72877340
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42453478
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
2-(2-chloro-4-fluorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 99703392
2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 99703393
N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 72839309

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone (CID 136555273) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1Cl)N1CC2CC2C1.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone?
The InChIKey is MBYCZDICLINJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c14-12-5-11(15)2-1-8(12)4-13(17)16-6-9-3-10(9)7-16/h1-2,5,9-10H,3-4,6-7H2.
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone?
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone has a molecular weight of 253.70 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 136555273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).