4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile

C17H11F3N2 — CID 67123357

IUPAC4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1c(C#N)ccc(-n2ccc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C17H11F3N2/c1-11-13(10-21)6-7-15(16(11)17(18,19)20)22-9-8-12-4-2-3-5-14(12)22/h2-9H,1H3
InChIKeyHPIMBUVJWPLCCW-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.83
Rot. Bonds1

About 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile

4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 67123357) has the molecular formula C17H11F3N2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile
PubChem CID67123357
Molecular FormulaC17H11F3N2
Molecular Weight300.28 g/mol
Exact Mass300.09
IUPAC Name4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1c(C#N)ccc(-n2ccc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C17H11F3N2/c1-11-13(10-21)6-7-15(16(11)17(18,19)20)22-9-8-12-4-2-3-5-14(12)22/h2-9H,1H3
InChIKeyHPIMBUVJWPLCCW-UHFFFAOYSA-N
XLogP4.83
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile (CID 67123357) is 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile is Cc1c(C#N)ccc(-n2ccc3ccccc32)c1C(F)(F)F.
What is the InChIKey of 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is HPIMBUVJWPLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2/c1-11-13(10-21)6-7-15(16(11)17(18,19)20)22-9-8-12-4-2-3-5-14(12)22/h2-9H,1H3.
What are the key properties of 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile?
4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 300.28 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-2-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67123357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).