2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

C14H14ClFN4O — CID 99877381

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C14H14ClFN4O/c15-12-2-1-3-13(16)11(12)8-14(21)19-6-4-10(9-19)20-7-5-17-18-20/h1-3,5,7,10H,4,6,8-9H2/t10-/m1/s1
InChIKeyNMAQRGBOUABRBW-SNVBAGLBSA-N
MW308.74 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99877381) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID99877381
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C14H14ClFN4O/c15-12-2-1-3-13(16)11(12)8-14(21)19-6-4-10(9-19)20-7-5-17-18-20/h1-3,5,7,10H,4,6,8-9H2/t10-/m1/s1
InChIKeyNMAQRGBOUABRBW-SNVBAGLBSA-N
XLogP2.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
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CID 86793603
3-[1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159909
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
3-[1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814981
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121150862
2-(2-chlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154697
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124981202
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (CID 99877381) is 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@@H](n2ccnn2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NMAQRGBOUABRBW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c15-12-2-1-3-13(16)11(12)8-14(21)19-6-4-10(9-19)20-7-5-17-18-20/h1-3,5,7,10H,4,6,8-9H2/t10-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 308.74 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99877381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).