1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile

C16H17F3N2O — CID 86709160

IUPAC1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1cc2c(C(F)(F)F)c(C#N)ccc2n1C(C)C(C)(C)O
InChIInChI=1S/C16H17F3N2O/c1-9-7-12-13(21(9)10(2)15(3,4)22)6-5-11(8-20)14(12)16(17,18)19/h5-7,10,22H,1-4H3
InChIKeyCKLAMIYZRWFTEB-UHFFFAOYSA-N
MW310.32 g/mol
LogP4.17
Rot. Bonds2

About 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile

1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 86709160) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID86709160
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCc1cc2c(C(F)(F)F)c(C#N)ccc2n1C(C)C(C)(C)O
InChIInChI=1S/C16H17F3N2O/c1-9-7-12-13(21(9)10(2)15(3,4)22)6-5-11(8-20)14(12)16(17,18)19/h5-7,10,22H,1-4H3
InChIKeyCKLAMIYZRWFTEB-UHFFFAOYSA-N
XLogP4.17
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709162
1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67403809
N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
CID 67405145
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 126694137
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
CID 87386950
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
2-methyl-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)-3,4-dihydropyridin-6-yl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 89282421
4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
CID 70985561
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile (CID 86709160) is 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile is Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1C(C)C(C)(C)O.
What is the InChIKey of 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is CKLAMIYZRWFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-9-7-12-13(21(9)10(2)15(3,4)22)6-5-11(8-20)14(12)16(17,18)19/h5-7,10,22H,1-4H3.
What are the key properties of 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile?
1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 310.32 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 86709160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).