1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone

C12H11F4N3O2 — CID 71066548

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone
SMILESCO[C@H](c1ccc(C(=O)C(F)(F)F)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H11F4N3O2/c1-21-10(9(6-13)18-19-17)7-2-4-8(5-3-7)11(20)12(14,15)16/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyZWVVLQWGMLFFBU-NXEZZACHSA-N
MW305.23 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 71066548) has the molecular formula C12H11F4N3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID71066548
Molecular FormulaC12H11F4N3O2
Molecular Weight305.23 g/mol
Exact Mass305.08
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone
SMILESCO[C@H](c1ccc(C(=O)C(F)(F)F)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H11F4N3O2/c1-21-10(9(6-13)18-19-17)7-2-4-8(5-3-7)11(20)12(14,15)16/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyZWVVLQWGMLFFBU-NXEZZACHSA-N
XLogP3.77
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

4-((3-Trifluoromethyl)-3H-diazirin-3-yl)benzoylcholine
CID 90716102
2,2,2-Trifluoro-1-(4-(methoxymethyl)phenyl)ethanone
CID 14516934
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
(5-Azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate
CID 154714216
5-(Trifluoromethoxy)pentyl 4-(2-azidoethyl)benzoate
CID 176438227
Methyl 4-(azidoacetyl)benzoate
CID 71414038
Methyl 4-(1-azidoethyl)benzoate
CID 86240144
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
CID 59154819
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
CID 59154844
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzamide
CID 59154918
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide
CID 59155110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone (CID 71066548) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone is CO[C@H](c1ccc(C(=O)C(F)(F)F)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is ZWVVLQWGMLFFBU-NXEZZACHSA-N. The full InChI is InChI=1S/C12H11F4N3O2/c1-21-10(9(6-13)18-19-17)7-2-4-8(5-3-7)11(20)12(14,15)16/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 305.23 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71066548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).