4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile

C13H12F3N — CID 96592343

IUPAC4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile
SMILESN#Cc1ccc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C13H12F3N/c14-13(15,16)12-10(8-17)7-6-9-4-2-1-3-5-11(9)12/h6-7H,1-5H2
InChIKeySQKACCRGIMPPIL-UHFFFAOYSA-N
MW239.24 g/mol
LogP3.85
Rot. Bonds

About 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile

4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile (PubChem CID 96592343) has the molecular formula C13H12F3N and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile.

Molecular Properties

Compound Name4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile
PubChem CID96592343
Molecular FormulaC13H12F3N
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile
SMILESN#Cc1ccc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C13H12F3N/c14-13(15,16)12-10(8-17)7-6-9-4-2-1-3-5-11(9)12/h6-7H,1-5H2
InChIKeySQKACCRGIMPPIL-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile?
The IUPAC name of 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile (CID 96592343) is 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile.
What is the SMILES notation for 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile?
The canonical SMILES for 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile is N#Cc1ccc2c(c1C(F)(F)F)CCCCC2.
What is the InChIKey of 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile?
The InChIKey is SQKACCRGIMPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N/c14-13(15,16)12-10(8-17)7-6-9-4-2-1-3-5-11(9)12/h6-7H,1-5H2.
What are the key properties of 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile?
4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile has a molecular weight of 239.24 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile is sourced from PubChem (CID 96592343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).