1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone

C14H16ClFO2 — CID 158222617

IUPAC1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO2/c1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3/t10-,11-,14?/m0/s1
InChIKeyIITLBTOVQWYTCF-RFMBEDMFSA-N
MW270.73 g/mol
LogP3.00
Rot. Bonds3

About 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone

1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone (PubChem CID 158222617) has the molecular formula C14H16ClFO2 and a molecular weight of 270.73 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
PubChem CID158222617
Molecular FormulaC14H16ClFO2
Molecular Weight270.73 g/mol
Exact Mass270.08
IUPAC Name1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO2/c1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3/t10-,11-,14?/m0/s1
InChIKeyIITLBTOVQWYTCF-RFMBEDMFSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The IUPAC name of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone (CID 158222617) is 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone.
What is the SMILES notation for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The canonical SMILES for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone is CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
The InChIKey is IITLBTOVQWYTCF-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H16ClFO2/c1-8(17)10-6-11(14(18)7-10)4-9-2-3-13(16)12(15)5-9/h2-3,5,10-11,14,18H,4,6-7H2,1H3/t10-,11-,14?/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone?
1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone has a molecular weight of 270.73 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone is sourced from PubChem (CID 158222617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).