(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one

C16H12F3NO5 — CID 7438334

IUPAC(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
SMILESC[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-9(24-14-8-11(17)4-7-13(14)20(22)23)15(21)10-2-5-12(6-3-10)25-16(18)19/h2-9,16H,1H3/t9-/m0/s1
InChIKeyZQJACYLQSBXDLK-VIFPVBQESA-N
MW355.27 g/mol
LogP3.99
Rot. Bonds7

About (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one

(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one (PubChem CID 7438334) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
PubChem CID7438334
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
SMILESC[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-9(24-14-8-11(17)4-7-13(14)20(22)23)15(21)10-2-5-12(6-3-10)25-16(18)19/h2-9,16H,1H3/t9-/m0/s1
InChIKeyZQJACYLQSBXDLK-VIFPVBQESA-N
XLogP3.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
(2R)-N-cyclopentyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631804
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 40739919
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
2-(5-fluoro-2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 78913287
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
2-(5-fluoro-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 4842522

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one (CID 7438334) is (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one is C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one?
The InChIKey is ZQJACYLQSBXDLK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-9(24-14-8-11(17)4-7-13(14)20(22)23)15(21)10-2-5-12(6-3-10)25-16(18)19/h2-9,16H,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one?
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one has a molecular weight of 355.27 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 7438334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).