2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine

C16H10F6N2 — CID 4244945

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-8-9-3-1-2-4-13(9)14(24)23/h1-7,23H,8H2/b23-14+
InChIKeyHCMCYXGNVGZCMY-OEAKJJBVSA-N
MW344.26 g/mol
LogP5.07
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine

2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine (PubChem CID 4244945) has the molecular formula C16H10F6N2 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine
PubChem CID4244945
Molecular FormulaC16H10F6N2
Molecular Weight344.26 g/mol
Exact Mass344.07
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-8-9-3-1-2-4-13(9)14(24)23/h1-7,23H,8H2/b23-14+
InChIKeyHCMCYXGNVGZCMY-OEAKJJBVSA-N
XLogP5.07
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.26
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine (CID 4244945) is 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
The InChIKey is HCMCYXGNVGZCMY-OEAKJJBVSA-N. The full InChI is InChI=1S/C16H10F6N2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-8-9-3-1-2-4-13(9)14(24)23/h1-7,23H,8H2/b23-14+.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine?
2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine has a molecular weight of 344.26 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3H-isoindol-1-imine is sourced from PubChem (CID 4244945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).