2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

C10H7F6N — CID 87714338

IUPAC2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C10H7F6N/c11-9(12,13)7-1-3-8(4-2-7,5-6-17)10(14,15)16/h1-3H,4-5H2
InChIKeyQLRBFZMPVFUQPH-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.90
Rot. Bonds1

About 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 87714338) has the molecular formula C10H7F6N and a molecular weight of 255.16 g/mol. Its IUPAC name is 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID87714338
Molecular FormulaC10H7F6N
Molecular Weight255.16 g/mol
Exact Mass255.05
IUPAC Name2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C10H7F6N/c11-9(12,13)7-1-3-8(4-2-7,5-6-17)10(14,15)16/h1-3H,4-5H2
InChIKeyQLRBFZMPVFUQPH-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (CID 87714338) is 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is N#CCC1(C(F)(F)F)C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is QLRBFZMPVFUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N/c11-9(12,13)7-1-3-8(4-2-7,5-6-17)10(14,15)16/h1-3H,4-5H2.
What are the key properties of 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 255.16 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 87714338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).