4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

C9H4ClF6N — CID 89403426

IUPAC4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C(F)(F)F)C(Cl)C(C(F)(F)F)=C1
InChIInChI=1S/C9H4ClF6N/c10-7-5(8(11,12)13)1-4(3-17)2-6(7)9(14,15)16/h1-2,5,7H
InChIKeyKNDVXXZGWDLMMO-UHFFFAOYSA-N
MW275.58 g/mol
LogP3.72
Rot. Bonds

About 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89403426) has the molecular formula C9H4ClF6N and a molecular weight of 275.58 g/mol. Its IUPAC name is 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89403426
Molecular FormulaC9H4ClF6N
Molecular Weight275.58 g/mol
Exact Mass274.99
IUPAC Name4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C(F)(F)F)C(Cl)C(C(F)(F)F)=C1
InChIInChI=1S/C9H4ClF6N/c10-7-5(8(11,12)13)1-4(3-17)2-6(7)9(14,15)16/h1-2,5,7H
InChIKeyKNDVXXZGWDLMMO-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 89403426) is 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C(F)(F)F)C(Cl)C(C(F)(F)F)=C1.
What is the InChIKey of 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KNDVXXZGWDLMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6N/c10-7-5(8(11,12)13)1-4(3-17)2-6(7)9(14,15)16/h1-2,5,7H.
What are the key properties of 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 275.58 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89403426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).