1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

C11H11ClFN — CID 129056488

IUPAC1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=C(Cl)CCC(F)=C2)CCC1
InChIInChI=1S/C11H11ClFN/c12-10-3-2-8(13)6-9(10)11(7-14)4-1-5-11/h6H,1-5H2
InChIKeyHDDLEBKHAAJWCN-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.82
Rot. Bonds1

About 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (PubChem CID 129056488) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
PubChem CID129056488
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=C(Cl)CCC(F)=C2)CCC1
InChIInChI=1S/C11H11ClFN/c12-10-3-2-8(13)6-9(10)11(7-14)4-1-5-11/h6H,1-5H2
InChIKeyHDDLEBKHAAJWCN-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (CID 129056488) is 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is N#CC1(C2=C(Cl)CCC(F)=C2)CCC1.
What is the InChIKey of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The InChIKey is HDDLEBKHAAJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c12-10-3-2-8(13)6-9(10)11(7-14)4-1-5-11/h6H,1-5H2.
What are the key properties of 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile has a molecular weight of 211.67 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 129056488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).