3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene

C15H8F6N2O6 — CID 158101511

IUPAC3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene
SMILESC=CCOc1cc(F)c(F)c(F)c1[N+](=O)[O-].O=[N+]([O-])c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C9H6F3NO3.C6H2F3NO3/c1-2-3-16-6-4-5(10)7(11)8(12)9(6)13(14)15;7-2-1-3(11)6(10(12)13)5(9)4(2)8/h2,4H,1,3H2;1,11H
InChIKeyFPHVYDRGAVSTGP-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.29
Rot. Bonds5

About 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene

3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene (PubChem CID 158101511) has the molecular formula C15H8F6N2O6 and a molecular weight of 426.23 g/mol. Its IUPAC name is 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene.

Molecular Properties

Compound Name3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene
PubChem CID158101511
Molecular FormulaC15H8F6N2O6
Molecular Weight426.23 g/mol
Exact Mass426.03
IUPAC Name3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene
SMILESC=CCOc1cc(F)c(F)c(F)c1[N+](=O)[O-].O=[N+]([O-])c1c(O)cc(F)c(F)c1F
InChIInChI=1S/C9H6F3NO3.C6H2F3NO3/c1-2-3-16-6-4-5(10)7(11)8(12)9(6)13(14)15;7-2-1-3(11)6(10(12)13)5(9)4(2)8/h2,4H,1,3H2;1,11H
InChIKeyFPHVYDRGAVSTGP-UHFFFAOYSA-N
XLogP4.29
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 169031222
1,2,4-trifluoro-5-prop-2-enoxybenzene
CID 130724512
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-fluoro-3-prop-2-enoxyphenol
CID 11159544
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
CID 158591297
methyl 2,3-difluoro-6-prop-2-enoxybenzoate
CID 170553452
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene?
The IUPAC name of 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene (CID 158101511) is 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene.
What is the SMILES notation for 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene?
The canonical SMILES for 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene is C=CCOc1cc(F)c(F)c(F)c1[N+](=O)[O-].O=[N+]([O-])c1c(O)cc(F)c(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene?
The InChIKey is FPHVYDRGAVSTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3.C6H2F3NO3/c1-2-3-16-6-4-5(10)7(11)8(12)9(6)13(14)15;7-2-1-3(11)6(10(12)13)5(9)4(2)8/h2,4H,1,3H2;1,11H.
What are the key properties of 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene?
3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene has a molecular weight of 426.23 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene is sourced from PubChem (CID 158101511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).