2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol

C14H10F6N2O6 — CID 159552146

IUPAC2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
SMILESNc1cc(OC(F)(F)F)ccc1O.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO4.C7H6F3NO2/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14;8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3,12H;1-3,12H,11H2
InChIKeyMFNJPEXNGDJLFH-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.07
Rot. Bonds3

About 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol

2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol (PubChem CID 159552146) has the molecular formula C14H10F6N2O6 and a molecular weight of 416.23 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
PubChem CID159552146
Molecular FormulaC14H10F6N2O6
Molecular Weight416.23 g/mol
Exact Mass416.04
IUPAC Name2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
SMILESNc1cc(OC(F)(F)F)ccc1O.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO4.C7H6F3NO2/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14;8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3,12H;1-3,12H,11H2
InChIKeyMFNJPEXNGDJLFH-UHFFFAOYSA-N
XLogP4.07
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
CID 154400652
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol (CID 159552146) is 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol is Nc1cc(OC(F)(F)F)ccc1O.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol?
The InChIKey is MFNJPEXNGDJLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO4.C7H6F3NO2/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14;8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3,12H;1-3,12H,11H2.
What are the key properties of 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol?
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol has a molecular weight of 416.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 159552146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).