2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one

C17H21ClFNO3 — CID 129399681

IUPAC2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCO[C@@]2(CCOC2)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H21ClFNO3/c1-16(2,13-4-3-12(18)9-14(13)19)15(21)20-6-8-23-17(10-20)5-7-22-11-17/h3-4,9H,5-8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyVMKDHVNFLMLXRD-KRWDZBQOSA-N
MW341.81 g/mol
LogP2.77
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one

2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one (PubChem CID 129399681) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one
PubChem CID129399681
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCO[C@@]2(CCOC2)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H21ClFNO3/c1-16(2,13-4-3-12(18)9-14(13)19)15(21)20-6-8-23-17(10-20)5-7-22-11-17/h3-4,9H,5-8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyVMKDHVNFLMLXRD-KRWDZBQOSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-Chloro-phenyl)-cyclopentyl]-morpholin-4-yl-methanone
CID 2201258
[4-(4-Chlorophenyl)oxan-4-yl]-(4-fluoropiperidin-1-yl)methanone
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2-(4-Chlorophenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2904845
4-{[4-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}morpholine
CID 35571786
1-(9-Acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-chlorophenyl)ethanone
CID 134788886
(2-{4-[(2-Chloro-4-fluorophenyl)acetyl]-2-morpholinyl}ethyl)dimethylamine
CID 45179410
2-(4-chlorophenyl)-1-[(4R)-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 99760519
4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 164638226
(2R)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-morpholin-4-ylpentan-3-one
CID 59671018
1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
CID 138742572
[2-(Chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane
CID 142125108
2-(4-Chlorophenyl)-1-morpholin-4-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one (CID 129399681) is 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one is CC(C)(C(=O)N1CCO[C@@]2(CCOC2)C1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one?
The InChIKey is VMKDHVNFLMLXRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-16(2,13-4-3-12(18)9-14(13)19)15(21)20-6-8-23-17(10-20)5-7-22-11-17/h3-4,9H,5-8,10-11H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one?
2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one has a molecular weight of 341.81 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-methylpropan-1-one is sourced from PubChem (CID 129399681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).