5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile

C14H17FN2O — CID 167237486

IUPAC5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile
SMILESCOC1=CC(C2(F)CCNCC2)=CCC=C1C#N
InChIInChI=1S/C14H17FN2O/c1-18-13-9-12(4-2-3-11(13)10-16)14(15)5-7-17-8-6-14/h3-4,9,17H,2,5-8H2,1H3
InChIKeyPXOIIRHFMKXKAT-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.39
Rot. Bonds2

About 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile

5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 167237486) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID167237486
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile
SMILESCOC1=CC(C2(F)CCNCC2)=CCC=C1C#N
InChIInChI=1S/C14H17FN2O/c1-18-13-9-12(4-2-3-11(13)10-16)14(15)5-7-17-8-6-14/h3-4,9,17H,2,5-8H2,1H3
InChIKeyPXOIIRHFMKXKAT-UHFFFAOYSA-N
XLogP2.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methoxy-4-(2-piperazin-1-ylethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 123212431
ethane;4-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 143276794
4-[(1E,3Z,5Z)-3-ethenyl-4-methoxyhepta-1,3,5-trienyl]piperidine
CID 143792072
4-Methyl-6-piperidin-4-yloxycyclohexa-1,5-diene-1-carbonitrile
CID 169992432
4-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 143276795

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile (CID 167237486) is 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile is COC1=CC(C2(F)CCNCC2)=CCC=C1C#N.
What is the InChIKey of 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is PXOIIRHFMKXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-18-13-9-12(4-2-3-11(13)10-16)14(15)5-7-17-8-6-14/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile?
5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoropiperidin-4-yl)-7-methoxycyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 167237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).