1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one

C13H15ClFNO — CID 116606153

IUPAC1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one
SMILESO=C(CCC1CCNC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO/c14-10-2-3-11(12(15)7-10)13(17)4-1-9-5-6-16-8-9/h2-3,7,9,16H,1,4-6,8H2
InChIKeyODDBJTCKSYHDFM-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.05
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one

1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one (PubChem CID 116606153) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one
PubChem CID116606153
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one
SMILESO=C(CCC1CCNC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO/c14-10-2-3-11(12(15)7-10)13(17)4-1-9-5-6-16-8-9/h2-3,7,9,16H,1,4-6,8H2
InChIKeyODDBJTCKSYHDFM-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-piperidin-4-ylpropan-1-one;hydrochloride
CID 22068232
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
4-chloro-2-(2-pyrrolidin-3-ylethylamino)benzamide
CID 63623817
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)propan-1-one
CID 114978262
2-fluoro-4-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 107795108
4-chloro-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzamide
CID 63299739
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536472
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63630238
5-chloro-2-(2-pyrrolidin-3-ylethoxy)benzamide
CID 114796482
1-[2-(3-chlorophenyl)phenyl]-3-piperidin-4-ylpropan-1-one
CID 46890851
1-(2,6-difluoro-3-methylphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562387
1-(4-methyl-3-pyridinyl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606120

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one (CID 116606153) is 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one is O=C(CCC1CCNC1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one?
The InChIKey is ODDBJTCKSYHDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-10-2-3-11(12(15)7-10)13(17)4-1-9-5-6-16-8-9/h2-3,7,9,16H,1,4-6,8H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one?
1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one has a molecular weight of 255.72 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 116606153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).