2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile

C14H10F3N — CID 19915677

IUPAC2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
SMILESN#CCC1=CC=C2C=C(C(F)(F)F)C=CC2C=C1
InChIInChI=1S/C14H10F3N/c15-14(16,17)13-6-5-11-3-1-10(7-8-18)2-4-12(11)9-13/h1-6,9,11H,7H2
InChIKeyXFJSDXIXVBBFNM-UHFFFAOYSA-N
MW249.23 g/mol
LogP4.00
Rot. Bonds1

About 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile

2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile (PubChem CID 19915677) has the molecular formula C14H10F3N and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
PubChem CID19915677
Molecular FormulaC14H10F3N
Molecular Weight249.23 g/mol
Exact Mass249.08
IUPAC Name2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
SMILESN#CCC1=CC=C2C=C(C(F)(F)F)C=CC2C=C1
InChIInChI=1S/C14H10F3N/c15-14(16,17)13-6-5-11-3-1-10(7-8-18)2-4-12(11)9-13/h1-6,9,11H,7H2
InChIKeyXFJSDXIXVBBFNM-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile (CID 19915677) is 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile is N#CCC1=CC=C2C=C(C(F)(F)F)C=CC2C=C1.
What is the InChIKey of 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile?
The InChIKey is XFJSDXIXVBBFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N/c15-14(16,17)13-6-5-11-3-1-10(7-8-18)2-4-12(11)9-13/h1-6,9,11H,7H2.
What are the key properties of 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile?
2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile has a molecular weight of 249.23 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile is sourced from PubChem (CID 19915677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).