4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one

C17H22ClF2NO2 — CID 164638226

IUPAC4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(CC(=O)N1CCO[C@H](C(F)F)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClF2NO2/c1-17(2,9-12-3-5-13(18)6-4-12)10-15(22)21-7-8-23-14(11-21)16(19)20/h3-6,14,16H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyYRMNOIWBOBTDBX-AWEZNQCLSA-N
MW345.82 g/mol
LogP3.79
Rot. Bonds5

About 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one

4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one (PubChem CID 164638226) has the molecular formula C17H22ClF2NO2 and a molecular weight of 345.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
PubChem CID164638226
Molecular FormulaC17H22ClF2NO2
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Name4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(CC(=O)N1CCO[C@H](C(F)F)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClF2NO2/c1-17(2,9-12-3-5-13(18)6-4-12)10-15(22)21-7-8-23-14(11-21)16(19)20/h3-6,14,16H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyYRMNOIWBOBTDBX-AWEZNQCLSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Chlorophenyl)-1-(4-morpholinyl)ethanone
CID 1124089
[1-(4-Chloro-phenyl)-cyclopentyl]-morpholin-4-yl-methanone
CID 2201258
2-(2-Chloro-6-fluorophenyl)-1-morpholin-4-ylethanone
CID 974102
4-(4-tert-Butyl-3-chlorophenyl)-1-(morpholin-4-yl)butan-1-one
CID 208683
Morpholine, 4-(4-(3-chloro-4-(1-methylethyl)phenyl)-1-oxobutyl)-
CID 208676
3-(3-Chloro-4-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 25597729
3-(3-chlorophenyl)-N-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 53579849
4-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-2-oxobutanamide
CID 156010108
4-(4-Chlorophenyl)-1-morpholin-4-ylbutane-1,2-dione
CID 156021943
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-[3-(4-Chlorophenyl)-3-phenylpropanoyl]-4-(2-methoxyethyl)piperazine
CID 45183020

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one (CID 164638226) is 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one is CC(C)(CC(=O)N1CCO[C@H](C(F)F)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The InChIKey is YRMNOIWBOBTDBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClF2NO2/c1-17(2,9-12-3-5-13(18)6-4-12)10-15(22)21-7-8-23-14(11-21)16(19)20/h3-6,14,16H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one has a molecular weight of 345.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 164638226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).