5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

C18H15F3N2O — CID 162685580

IUPAC5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESC[C@@H](c1ccc(-c2cc(N)c(C#N)c3c2OCC3)cc1)C(F)(F)F
InChIInChI=1S/C18H15F3N2O/c1-10(18(19,20)21)11-2-4-12(5-3-11)14-8-16(23)15(9-22)13-6-7-24-17(13)14/h2-5,8,10H,6-7,23H2,1H3/t10-/m0/s1
InChIKeyOSTNJHAJEMPHLT-JTQLQIEISA-N
MW332.33 g/mol
LogP4.41
Rot. Bonds2

About 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 162685580) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID162685580
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESC[C@@H](c1ccc(-c2cc(N)c(C#N)c3c2OCC3)cc1)C(F)(F)F
InChIInChI=1S/C18H15F3N2O/c1-10(18(19,20)21)11-2-4-12(5-3-11)14-8-16(23)15(9-22)13-6-7-24-17(13)14/h2-5,8,10H,6-7,23H2,1H3/t10-/m0/s1
InChIKeyOSTNJHAJEMPHLT-JTQLQIEISA-N
XLogP4.41
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 162685580) is 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is C[C@@H](c1ccc(-c2cc(N)c(C#N)c3c2OCC3)cc1)C(F)(F)F.
What is the InChIKey of 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is OSTNJHAJEMPHLT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-10(18(19,20)21)11-2-4-12(5-3-11)14-8-16(23)15(9-22)13-6-7-24-17(13)14/h2-5,8,10H,6-7,23H2,1H3/t10-/m0/s1.
What are the key properties of 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 332.33 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 162685580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).