3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one

C12H11F3O2 — CID 139939295

IUPAC3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one
SMILESO=C1CC(CO)C(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C12H11F3O2/c13-10-2-1-8(11(14)12(10)15)9-4-7(17)3-6(9)5-16/h1-2,6,9,16H,3-5H2
InChIKeyRGFSMSUUQDMUPC-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.16
Rot. Bonds2

About 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one

3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one (PubChem CID 139939295) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one
PubChem CID139939295
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one
SMILESO=C1CC(CO)C(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C12H11F3O2/c13-10-2-1-8(11(14)12(10)15)9-4-7(17)3-6(9)5-16/h1-2,6,9,16H,3-5H2
InChIKeyRGFSMSUUQDMUPC-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
1-Hydroxy-5-phenyl-3-pentanone
CID 15316212
1-(3,4-Difluorophenyl)-5-hydroxyoctan-3-one
CID 156009792
1-(4-Fluorophenyl)-5-hydroxyoctan-3-one
CID 156015614
2-(4-Fluorophenyl)cyclopentane-1-carboxylic acid
CID 68728311
(3s,4s)-3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentanone
CID 11481188
1-(4-Fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
1-(4-Fluorophenyl)-6-hydroxyhexane-1,3-dione
CID 2805823
3-Benzyl-4-hydroxybutan-2-one
CID 10866905
rac-(1R,2S)-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 137964723
2-(4-Fluorophenyl)-3-hydroxycyclopent-2-en-1-one
CID 10965345

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one?
The IUPAC name of 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one (CID 139939295) is 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one?
The canonical SMILES for 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one is O=C1CC(CO)C(c2ccc(F)c(F)c2F)C1.
What is the InChIKey of 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one?
The InChIKey is RGFSMSUUQDMUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-10-2-1-8(11(14)12(10)15)9-4-7(17)3-6(9)5-16/h1-2,6,9,16H,3-5H2.
What are the key properties of 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one?
3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one has a molecular weight of 244.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(2,3,4-trifluorophenyl)cyclopentan-1-one is sourced from PubChem (CID 139939295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).