[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate

C14H10F3NO3 — CID 175276684

IUPAC[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate
SMILESNc1ccc(OOC(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)11-8-10(18)6-7-12(11)20-21-13(19)9-4-2-1-3-5-9/h1-8H,18H2
InChIKeySDLHDGGNVJTWQC-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.44
Rot. Bonds3

About [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate

[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate (PubChem CID 175276684) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate.

Molecular Properties

Compound Name[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate
PubChem CID175276684
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate
SMILESNc1ccc(OOC(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)11-8-10(18)6-7-12(11)20-21-13(19)9-4-2-1-3-5-9/h1-8H,18H2
InChIKeySDLHDGGNVJTWQC-UHFFFAOYSA-N
XLogP3.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
CID 154815329
bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
CID 141458746
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
9H-fluorene-2,7-diamine;4-phenoxy-3-(trifluoromethyl)aniline
CID 175585193
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468
4-[difluoro-(2-fluorophenyl)methoxy]-3-(trifluoromethyl)aniline
CID 175020161
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
(2-methylphenyl) benzenecarboperoxoate
CID 20535539

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate?
The IUPAC name of [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate (CID 175276684) is [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate.
What is the SMILES notation for [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate?
The canonical SMILES for [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate is Nc1ccc(OOC(=O)c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate?
The InChIKey is SDLHDGGNVJTWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)11-8-10(18)6-7-12(11)20-21-13(19)9-4-2-1-3-5-9/h1-8H,18H2.
What are the key properties of [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate?
[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate has a molecular weight of 297.23 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate is sourced from PubChem (CID 175276684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).