1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol

C16H16FNO5 — CID 109415788

IUPAC1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
SMILESO=[N+]([O-])c1cc(F)ccc1OCC(O)COCc1ccccc1
InChIInChI=1S/C16H16FNO5/c17-13-6-7-16(15(8-13)18(20)21)23-11-14(19)10-22-9-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2
InChIKeyFEQSMHNMGOERHQ-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.69
Rot. Bonds8

About 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol

1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol (PubChem CID 109415788) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
PubChem CID109415788
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
SMILESO=[N+]([O-])c1cc(F)ccc1OCC(O)COCc1ccccc1
InChIInChI=1S/C16H16FNO5/c17-13-6-7-16(15(8-13)18(20)21)23-11-14(19)10-22-9-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2
InChIKeyFEQSMHNMGOERHQ-UHFFFAOYSA-N
XLogP2.69
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
CID 109415795
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
1-(2-nitrophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412942
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945
1-(4-chloro-2-nitrophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 109415104
1-[(2-fluorophenyl)methoxy]-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 109415518
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid
CID 67077114
4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620593
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol (CID 109415788) is 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol is O=[N+]([O-])c1cc(F)ccc1OCC(O)COCc1ccccc1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol?
The InChIKey is FEQSMHNMGOERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c17-13-6-7-16(15(8-13)18(20)21)23-11-14(19)10-22-9-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2.
What are the key properties of 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol?
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol has a molecular weight of 321.30 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 109415788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).