2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile

C7H5ClFN — CID 156709715

IUPAC2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(Cl)C=C(F)CC1
InChIInChI=1S/C7H5ClFN/c8-7-3-6(9)2-1-5(7)4-10/h3H,1-2H2
InChIKeyYMZKRVGKCLMFLX-UHFFFAOYSA-N
MW157.58 g/mol
LogP2.65
Rot. Bonds

About 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile

2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile (PubChem CID 156709715) has the molecular formula C7H5ClFN and a molecular weight of 157.58 g/mol. Its IUPAC name is 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile
PubChem CID156709715
Molecular FormulaC7H5ClFN
Molecular Weight157.58 g/mol
Exact Mass157.01
IUPAC Name2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(Cl)C=C(F)CC1
InChIInChI=1S/C7H5ClFN/c8-7-3-6(9)2-1-5(7)4-10/h3H,1-2H2
InChIKeyYMZKRVGKCLMFLX-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile (CID 156709715) is 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(Cl)C=C(F)CC1.
What is the InChIKey of 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is YMZKRVGKCLMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN/c8-7-3-6(9)2-1-5(7)4-10/h3H,1-2H2.
What are the key properties of 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile?
2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 157.58 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorocyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 156709715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).