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

C8H5ClF3N — CID 139918287

IUPAC4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=C(Cl)C=C1C(F)(F)F
InChIInChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h2-3,5H,1H2
InChIKeyNYLDUJWECPUFFA-UHFFFAOYSA-N
MW207.58 g/mol
LogP3.14
Rot. Bonds

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

4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 139918287) has the molecular formula C8H5ClF3N and a molecular weight of 207.58 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID139918287
Molecular FormulaC8H5ClF3N
Molecular Weight207.58 g/mol
Exact Mass207.01
IUPAC Name4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=C(Cl)C=C1C(F)(F)F
InChIInChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h2-3,5H,1H2
InChIKeyNYLDUJWECPUFFA-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 139918287) is 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1CC=C(Cl)C=C1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is NYLDUJWECPUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h2-3,5H,1H2.
What are the key properties of 4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
4-chloro-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 207.58 g/mol, XLogP of 3.14, 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-2,4-diene-1-carbonitrile is sourced from PubChem (CID 139918287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).