[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate

C7H7FNO6P — CID 10705871

IUPAC[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate
SMILESO=[N+]([O-])c1cc(CF)ccc1OP(=O)(O)O
InChIInChI=1S/C7H7FNO6P/c8-4-5-1-2-7(15-16(12,13)14)6(3-5)9(10)11/h1-3H,4H2,(H2,12,13,14)
InChIKeyXXVXOSZOFPTABV-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.54
Rot. Bonds4

About [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate

[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate (PubChem CID 10705871) has the molecular formula C7H7FNO6P and a molecular weight of 251.11 g/mol. Its IUPAC name is [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate
PubChem CID10705871
Molecular FormulaC7H7FNO6P
Molecular Weight251.11 g/mol
Exact Mass251.00
IUPAC Name[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate
SMILESO=[N+]([O-])c1cc(CF)ccc1OP(=O)(O)O
InChIInChI=1S/C7H7FNO6P/c8-4-5-1-2-7(15-16(12,13)14)6(3-5)9(10)11/h1-3H,4H2,(H2,12,13,14)
InChIKeyXXVXOSZOFPTABV-UHFFFAOYSA-N
XLogP1.54
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.54
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
CID 101078383
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328

Frequently Asked Questions

What is the IUPAC name of [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate?
The IUPAC name of [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate (CID 10705871) is [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate.
What is the SMILES notation for [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate?
The canonical SMILES for [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate is O=[N+]([O-])c1cc(CF)ccc1OP(=O)(O)O.
What is the InChIKey of [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate?
The InChIKey is XXVXOSZOFPTABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FNO6P/c8-4-5-1-2-7(15-16(12,13)14)6(3-5)9(10)11/h1-3H,4H2,(H2,12,13,14).
What are the key properties of [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate?
[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate has a molecular weight of 251.11 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate is sourced from PubChem (CID 10705871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).