4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C8H5ClF3N — CID 139918256

IUPAC4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2
InChIKeyLZAZLFOMNKNWND-UHFFFAOYSA-N
MW207.58 g/mol
LogP3.29
Rot. Bonds

About 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 139918256) has the molecular formula C8H5ClF3N and a molecular weight of 207.58 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID139918256
Molecular FormulaC8H5ClF3N
Molecular Weight207.58 g/mol
Exact Mass207.01
IUPAC Name4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2
InChIKeyLZAZLFOMNKNWND-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-Chloro-2,4,6-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
CID 19094824
4-Chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 139918287
5-Chloro-6-fluorocyclohexa-1,3-diene-1-carbonitrile
CID 147165588
5-Chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile
CID 150521115
4,5,5-Trifluorocyclohexa-1,3-diene-1-carbonitrile
CID 152599351
2-Chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile
CID 156709715
2-(Trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 163480599
4-Fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 176984796
1-Chloro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 153806079
4-Chlorocyclohexa-1,3-diene-1-carbonitrile
CID 20289562
4-Chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile
CID 139918266

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 139918256) is 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(C(F)(F)F)C=C(Cl)CC1.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is LZAZLFOMNKNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2.
What are the key properties of 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 207.58 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 139918256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).