(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone

C14H5F8NO — CID 89275551

IUPAC(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NC(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F8NO/c15-8-7(9(16)11(18)12(19)10(8)17)13(24)5-3-1-2-4-6(5)23-14(20,21)22/h1-4,23H
InChIKeyJVGMTBICWYNDPE-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.54
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone

(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone (PubChem CID 89275551) has the molecular formula C14H5F8NO and a molecular weight of 355.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone
PubChem CID89275551
Molecular FormulaC14H5F8NO
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NC(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F8NO/c15-8-7(9(16)11(18)12(19)10(8)17)13(24)5-3-1-2-4-6(5)23-14(20,21)22/h1-4,23H
InChIKeyJVGMTBICWYNDPE-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone (CID 89275551) is (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone is O=C(c1ccccc1NC(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone?
The InChIKey is JVGMTBICWYNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F8NO/c15-8-7(9(16)11(18)12(19)10(8)17)13(24)5-3-1-2-4-6(5)23-14(20,21)22/h1-4,23H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone?
(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone has a molecular weight of 355.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone is sourced from PubChem (CID 89275551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).