1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

C11H12FN — CID 129056479

IUPAC1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=CCC(F)C=C2)CCC1
InChIInChI=1S/C11H12FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-4,10H,1,5-7H2
InChIKeyIQKOPOHHEFHKAU-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.90
Rot. Bonds1

About 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile

1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (PubChem CID 129056479) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
PubChem CID129056479
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(C2=CCC(F)C=C2)CCC1
InChIInChI=1S/C11H12FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-4,10H,1,5-7H2
InChIKeyIQKOPOHHEFHKAU-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-Bromo-4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
CID 129056529
1-(2-Chloro-5-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile
CID 129056488
6-Ethyl-5-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 137507920
2-[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
CID 163487561
2-[6-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetonitrile
CID 164135601
(2E)-2-[(2E)-3-fluoropenta-2,4-dienylidene]cyclohexane-1-carbonitrile
CID 166823901
(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile
CID 166991113
2-(4-Fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile
CID 170567159
(5R)-4-ethenyl-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
CID 173853317
2-[1-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
CID 175970351
4,6-Dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 147779689
Bicyclo[4.2.0]octa-2,4-diene-1-carbonitrile
CID 12842540

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile (CID 129056479) is 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is N#CC1(C2=CCC(F)C=C2)CCC1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
The InChIKey is IQKOPOHHEFHKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-4,10H,1,5-7H2.
What are the key properties of 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile?
1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile has a molecular weight of 177.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,5-dien-1-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 129056479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).