3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile

C21H19BrF2N2O3 — CID 158599554

IUPAC3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(CC(=O)Cc2ccc([C@@H]3CNCCO3)cc2Br)c1
InChIInChI=1S/C21H19BrF2N2O3/c22-18-10-15(20-12-26-5-6-28-20)3-2-14(18)8-17(27)9-16-7-13(11-25)1-4-19(16)29-21(23)24/h1-4,7,10,20-21,26H,5-6,8-9,12H2/t20-/m0/s1
InChIKeyHVLRURSLPWURDS-FQEVSTJZSA-N
MW465.29 g/mol
LogP3.94
Rot. Bonds7

About 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile

3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile (PubChem CID 158599554) has the molecular formula C21H19BrF2N2O3 and a molecular weight of 465.29 g/mol. Its IUPAC name is 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile
PubChem CID158599554
Molecular FormulaC21H19BrF2N2O3
Molecular Weight465.29 g/mol
Exact Mass464.05
IUPAC Name3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(CC(=O)Cc2ccc([C@@H]3CNCCO3)cc2Br)c1
InChIInChI=1S/C21H19BrF2N2O3/c22-18-10-15(20-12-26-5-6-28-20)3-2-14(18)8-17(27)9-16-7-13(11-25)1-4-19(16)29-21(23)24/h1-4,7,10,20-21,26H,5-6,8-9,12H2/t20-/m0/s1
InChIKeyHVLRURSLPWURDS-FQEVSTJZSA-N
XLogP3.94
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride
CID 71087061
3-fluoro-5-[3-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-oxopropyl]benzonitrile
CID 161212668
(2R)-2-[4-(difluoromethoxy)phenyl]morpholine
CID 93302393
1-(2-chloro-4-morpholin-2-ylphenyl)-3-(5-cyano-2-methoxyphenyl)urea
CID 71086858
2-bromo-4-morpholin-2-ylphenol
CID 82623546
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]morpholine-2-carboxamide
CID 119816344
(4-morpholin-2-yl-2-phenylphenyl) carbamate
CID 174693399
2-(3-bromo-4-methylphenyl)morpholine
CID 83730909
2-(2-bromo-4-fluorophenyl)-1-morpholin-2-ylethanone
CID 116561614
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117
2-[4-methoxy-3-(methoxymethyl)phenyl]morpholine
CID 117346859
2-(3-bromo-4-cyclopropylphenyl)morpholine
CID 117453196

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile?
The IUPAC name of 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile (CID 158599554) is 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile?
The canonical SMILES for 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)F)c(CC(=O)Cc2ccc([C@@H]3CNCCO3)cc2Br)c1.
What is the InChIKey of 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile?
The InChIKey is HVLRURSLPWURDS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19BrF2N2O3/c22-18-10-15(20-12-26-5-6-28-20)3-2-14(18)8-17(27)9-16-7-13(11-25)1-4-19(16)29-21(23)24/h1-4,7,10,20-21,26H,5-6,8-9,12H2/t20-/m0/s1.
What are the key properties of 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile?
3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile has a molecular weight of 465.29 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-2-oxopropyl]-4-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 158599554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).