3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile

C11H7F8N — CID 87737101

IUPAC3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile
SMILESN#CCCC1C=CC(F)(C(F)(F)F)C(C(F)(F)F)=C1F
InChIInChI=1S/C11H7F8N/c12-7-6(2-1-5-20)3-4-9(13,11(17,18)19)8(7)10(14,15)16/h3-4,6H,1-2H2
InChIKeyITDZVLPBYFDHNZ-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.53
Rot. Bonds2

About 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile

3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile (PubChem CID 87737101) has the molecular formula C11H7F8N and a molecular weight of 305.17 g/mol. Its IUPAC name is 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile
PubChem CID87737101
Molecular FormulaC11H7F8N
Molecular Weight305.17 g/mol
Exact Mass305.05
IUPAC Name3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile
SMILESN#CCCC1C=CC(F)(C(F)(F)F)C(C(F)(F)F)=C1F
InChIInChI=1S/C11H7F8N/c12-7-6(2-1-5-20)3-4-9(13,11(17,18)19)8(7)10(14,15)16/h3-4,6H,1-2H2
InChIKeyITDZVLPBYFDHNZ-UHFFFAOYSA-N
XLogP4.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile?
The IUPAC name of 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile (CID 87737101) is 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile.
What is the SMILES notation for 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile?
The canonical SMILES for 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile is N#CCCC1C=CC(F)(C(F)(F)F)C(C(F)(F)F)=C1F.
What is the InChIKey of 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile?
The InChIKey is ITDZVLPBYFDHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F8N/c12-7-6(2-1-5-20)3-4-9(13,11(17,18)19)8(7)10(14,15)16/h3-4,6H,1-2H2.
What are the key properties of 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile?
3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile has a molecular weight of 305.17 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile is sourced from PubChem (CID 87737101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).