(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one

C16H13F2NO4 — CID 8561805

IUPAC(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2NO4/c1-9-3-6-15(14(7-9)19(21)22)23-10(2)16(20)11-4-5-12(17)13(18)8-11/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyOPZGBHMEYVSDOA-SNVBAGLBSA-N
MW321.28 g/mol
LogP3.83
Rot. Bonds5

About (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one

(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one (PubChem CID 8561805) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
PubChem CID8561805
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2NO4/c1-9-3-6-15(14(7-9)19(21)22)23-10(2)16(20)11-4-5-12(17)13(18)8-11/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyOPZGBHMEYVSDOA-SNVBAGLBSA-N
XLogP3.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846
N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
CID 39952567
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
2-(2-fluoro-5-methylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 64854262
(2R)-N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8560082
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one (CID 8561805) is (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one is Cc1ccc(O[C@H](C)C(=O)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The InChIKey is OPZGBHMEYVSDOA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-9-3-6-15(14(7-9)19(21)22)23-10(2)16(20)11-4-5-12(17)13(18)8-11/h3-8,10H,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one has a molecular weight of 321.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 8561805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).