4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile

C16H12F3N3 — CID 167312305

IUPAC4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
InChIKeyYMCWQMXCTIOSFB-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.25
Rot. Bonds2

About 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile

4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 167312305) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile
PubChem CID167312305
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
InChIKeyYMCWQMXCTIOSFB-UHFFFAOYSA-N
XLogP4.25
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile (CID 167312305) is 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile is N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is YMCWQMXCTIOSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2.
What are the key properties of 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile?
4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 303.29 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)anilino]-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 167312305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).