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

C15H12F6N2O — CID 126694137

IUPAC1-[(2R)-4,4,4-trifluoro-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)(O)C(F)(F)F
InChIInChI=1S/C15H12F6N2O/c1-8(13(2,24)15(19,20)21)23-6-5-10-11(23)4-3-9(7-22)12(10)14(16,17)18/h3-6,8,24H,1-2H3/t8-,13?/m1/s1
InChIKeyPMAAPTPIOALYCV-UOGPZTOASA-N
MW350.26 g/mol
LogP4.41
Rot. Bonds2

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

1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 126694137) has the molecular formula C15H12F6N2O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID126694137
Molecular FormulaC15H12F6N2O
Molecular Weight350.26 g/mol
Exact Mass350.09
IUPAC Name1-[(2R)-4,4,4-trifluoro-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)(O)C(F)(F)F
InChIInChI=1S/C15H12F6N2O/c1-8(13(2,24)15(19,20)21)23-6-5-10-11(23)4-3-9(7-22)12(10)14(16,17)18/h3-6,8,24H,1-2H3/t8-,13?/m1/s1
InChIKeyPMAAPTPIOALYCV-UOGPZTOASA-N
XLogP4.41
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 126694137) is 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[(2R)-4,4,4-trifluoro-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)(O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is PMAAPTPIOALYCV-UOGPZTOASA-N. The full InChI is InChI=1S/C15H12F6N2O/c1-8(13(2,24)15(19,20)21)23-6-5-10-11(23)4-3-9(7-22)12(10)14(16,17)18/h3-6,8,24H,1-2H3/t8-,13?/m1/s1.
What are the key properties of 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 350.26 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 1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 126694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).