1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one

C16H18ClFO — CID 63527858

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
SMILESO=C(Cc1c(F)cccc1Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H18ClFO/c17-15-2-1-3-16(18)14(15)9-13(19)8-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2
InChIKeyDAJFUZTYLMQNBY-UHFFFAOYSA-N
MW280.77 g/mol
LogP4.42
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one (PubChem CID 63527858) has the molecular formula C16H18ClFO and a molecular weight of 280.77 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
PubChem CID63527858
Molecular FormulaC16H18ClFO
Molecular Weight280.77 g/mol
Exact Mass280.10
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
SMILESO=C(Cc1c(F)cccc1Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H18ClFO/c17-15-2-1-3-16(18)14(15)9-13(19)8-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2
InChIKeyDAJFUZTYLMQNBY-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 115784962
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19584381
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-difluorophenyl)ethanone
CID 114973514
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 79558974
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 21174603
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 7030009
N-(4-chlorocyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 114297195
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 43596096
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
4-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)butan-2-ol
CID 65186189

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one (CID 63527858) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one is O=C(Cc1c(F)cccc1Cl)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one?
The InChIKey is DAJFUZTYLMQNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO/c17-15-2-1-3-16(18)14(15)9-13(19)8-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one has a molecular weight of 280.77 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one is sourced from PubChem (CID 63527858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).