2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone

C12H12ClF2NO — CID 166404020

IUPAC2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
SMILESO=C(CCl)N1CC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H12ClF2NO/c13-5-12(17)16-6-9(7-16)3-8-1-2-10(14)11(15)4-8/h1-2,4,9H,3,5-7H2
InChIKeyOFTAUJQIELMFBK-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.20
Rot. Bonds3

About 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone

2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone (PubChem CID 166404020) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
PubChem CID166404020
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC Name2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
SMILESO=C(CCl)N1CC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H12ClF2NO/c13-5-12(17)16-6-9(7-16)3-8-1-2-10(14)11(15)4-8/h1-2,4,9H,3,5-7H2
InChIKeyOFTAUJQIELMFBK-UHFFFAOYSA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-4-pyridinyl)-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methanone
CID 154841153
1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166239722
2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
CID 166403888
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
(3-chloro-4-methylphenyl)-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]methanone
CID 166317902
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 139012522
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone (CID 166404020) is 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone is O=C(CCl)N1CC(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone?
The InChIKey is OFTAUJQIELMFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c13-5-12(17)16-6-9(7-16)3-8-1-2-10(14)11(15)4-8/h1-2,4,9H,3,5-7H2.
What are the key properties of 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone?
2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone has a molecular weight of 259.68 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).