5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile

C13H12FN — CID 142425679

IUPAC5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCCC(C2=CC=C(F)CC2)=C1
InChIInChI=1S/C13H12FN/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h2,4,6,8H,1,3,5,7H2
InChIKeyINYULLQRTXBPQE-UHFFFAOYSA-N
MW201.24 g/mol
LogP3.73
Rot. Bonds1

About 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile

5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142425679) has the molecular formula C13H12FN and a molecular weight of 201.24 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID142425679
Molecular FormulaC13H12FN
Molecular Weight201.24 g/mol
Exact Mass201.10
IUPAC Name5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCCC(C2=CC=C(F)CC2)=C1
InChIInChI=1S/C13H12FN/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h2,4,6,8H,1,3,5,7H2
InChIKeyINYULLQRTXBPQE-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 142425679) is 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCCC(C2=CC=C(F)CC2)=C1.
What is the InChIKey of 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is INYULLQRTXBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h2,4,6,8H,1,3,5,7H2.
What are the key properties of 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 201.24 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142425679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).