(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol

C13H6F5NO3 — CID 45103211

IUPAC(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESO=[N+]([O-])c1ccccc1C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c14-8-7(9(15)11(17)12(18)10(8)16)13(20)5-3-1-2-4-6(5)19(21)22/h1-4,13,20H
InChIKeyMRONFLMYEJZBFY-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.37
Rot. Bonds3

About (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol

(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol (PubChem CID 45103211) has the molecular formula C13H6F5NO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol.

Molecular Properties

Compound Name(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
PubChem CID45103211
Molecular FormulaC13H6F5NO3
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Name(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
SMILESO=[N+]([O-])c1ccccc1C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c14-8-7(9(15)11(17)12(18)10(8)16)13(20)5-3-1-2-4-6(5)19(21)22/h1-4,13,20H
InChIKeyMRONFLMYEJZBFY-UHFFFAOYSA-N
XLogP3.37
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-3-pyridinyl)-(2-nitrophenyl)methanol
CID 12711118
(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
(S)-(2-nitrophenyl)-thiophen-3-ylmethanol
CID 125475406
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1H-indol-2-yl-(2-nitrophenyl)methanol
CID 71725879

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The IUPAC name of (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol (CID 45103211) is (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol.
What is the SMILES notation for (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The canonical SMILES for (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol is O=[N+]([O-])c1ccccc1C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
The InChIKey is MRONFLMYEJZBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c14-8-7(9(15)11(17)12(18)10(8)16)13(20)5-3-1-2-4-6(5)19(21)22/h1-4,13,20H.
What are the key properties of (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol?
(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol has a molecular weight of 319.19 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol is sourced from PubChem (CID 45103211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).