1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile

C15H15F3N2O — CID 86709172

IUPAC1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESC[C@@H](n1ccc2c(C(F)(F)F)c(C#N)ccc21)C(C)(C)O
InChIInChI=1S/C15H15F3N2O/c1-9(14(2,3)21)20-7-6-11-12(20)5-4-10(8-19)13(11)15(16,17)18/h4-7,9,21H,1-3H3/t9-/m1/s1
InChIKeyRRWMFEXUNNLRMV-SECBINFHSA-N
MW296.29 g/mol
LogP3.86
Rot. Bonds2

About 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile

1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 86709172) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID86709172
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESC[C@@H](n1ccc2c(C(F)(F)F)c(C#N)ccc21)C(C)(C)O
InChIInChI=1S/C15H15F3N2O/c1-9(14(2,3)21)20-7-6-11-12(20)5-4-10(8-19)13(11)15(16,17)18/h4-7,9,21H,1-3H3/t9-/m1/s1
InChIKeyRRWMFEXUNNLRMV-SECBINFHSA-N
XLogP3.86
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 86709172) is 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile is C[C@@H](n1ccc2c(C(F)(F)F)c(C#N)ccc21)C(C)(C)O.
What is the InChIKey of 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is RRWMFEXUNNLRMV-SECBINFHSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-9(14(2,3)21)20-7-6-11-12(20)5-4-10(8-19)13(11)15(16,17)18/h4-7,9,21H,1-3H3/t9-/m1/s1.
What are the key properties of 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 296.29 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 86709172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).