3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile

C20H18F2N2O2 — CID 161212668

IUPAC3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile
SMILESN#Cc1cc(F)cc(CC(=O)Cc2ccc([C@H]3CNCCO3)cc2F)c1
InChIInChI=1S/C20H18F2N2O2/c21-17-6-13(5-14(7-17)11-23)8-18(25)9-15-1-2-16(10-19(15)22)20-12-24-3-4-26-20/h1-2,5-7,10,20,24H,3-4,8-9,12H2/t20-/m1/s1
InChIKeyUWLFYIQQYMEYFQ-HXUWFJFHSA-N
MW356.37 g/mol
LogP2.85
Rot. Bonds5

About 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile

3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile (PubChem CID 161212668) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile
PubChem CID161212668
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile
SMILESN#Cc1cc(F)cc(CC(=O)Cc2ccc([C@H]3CNCCO3)cc2F)c1
InChIInChI=1S/C20H18F2N2O2/c21-17-6-13(5-14(7-17)11-23)8-18(25)9-15-1-2-16(10-19(15)22)20-12-24-3-4-26-20/h1-2,5-7,10,20,24H,3-4,8-9,12H2/t20-/m1/s1
InChIKeyUWLFYIQQYMEYFQ-HXUWFJFHSA-N
XLogP2.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile
CID 158599554
2-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]morpholine
CID 117446560
2,6-difluoro-4-morpholin-2-ylbenzoic acid
CID 117359158
1-(2-chlorophenyl)-3-(4-morpholin-2-ylphenyl)propan-2-one
CID 58315659
2-(3-fluoro-4-methylphenyl)morpholine
CID 65122034
1-(4-chloro-2-fluorophenyl)-2-(4-morpholin-2-ylphenyl)ethanone
CID 58315805
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride
CID 71087061
(2R)-2-(4-fluoro-3-methylphenyl)morpholine
CID 94254202
2-[4-[(5-ethoxypyrimidin-2-yl)methyl]-3-fluorophenyl]morpholine
CID 157218899
3-fluoro-2-methoxy-5-morpholin-2-ylphenol
CID 117326493
5-(3-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazolidine-3-carboxamide
CID 118704720
methyl 3-fluoro-2-hydroxy-5-morpholin-2-ylbenzoate
CID 117390616

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile (CID 161212668) is 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile is N#Cc1cc(F)cc(CC(=O)Cc2ccc([C@H]3CNCCO3)cc2F)c1.
What is the InChIKey of 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile?
The InChIKey is UWLFYIQQYMEYFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c21-17-6-13(5-14(7-17)11-23)8-18(25)9-15-1-2-16(10-19(15)22)20-12-24-3-4-26-20/h1-2,5-7,10,20,24H,3-4,8-9,12H2/t20-/m1/s1.
What are the key properties of 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile?
3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile has a molecular weight of 356.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile is sourced from PubChem (CID 161212668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).