1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone

C14H14ClFO — CID 103042704

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1CC2CC2C1
InChIInChI=1S/C14H14ClFO/c15-12-3-8(1-2-13(12)16)4-14(17)11-6-9-5-10(9)7-11/h1-3,9-11H,4-7H2
InChIKeyOSRXYRPEXJBBDU-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone

1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042704) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042704
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1CC2CC2C1
InChIInChI=1S/C14H14ClFO/c15-12-3-8(1-2-13(12)16)4-14(17)11-6-9-5-10(9)7-11/h1-3,9-11H,4-7H2
InChIKeyOSRXYRPEXJBBDU-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042596
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 103039403
3-(3-chloro-4-fluorophenyl)-1-cyclopentylpropan-1-one
CID 103038591
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042704) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)c(Cl)c1)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is OSRXYRPEXJBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-12-3-8(1-2-13(12)16)4-14(17)11-6-9-5-10(9)7-11/h1-3,9-11H,4-7H2.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 252.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).