1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine

C17H21FN2O — CID 117465962

IUPAC1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
SMILESO=C=NC1(c2cc(F)ccc2N2CCCCC2)CCCC1
InChIInChI=1S/C17H21FN2O/c18-14-6-7-16(20-10-4-1-5-11-20)15(12-14)17(19-13-21)8-2-3-9-17/h6-7,12H,1-5,8-11H2
InChIKeyGSJODCVLGSWTKS-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.92
Rot. Bonds3

About 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine

1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine (PubChem CID 117465962) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
PubChem CID117465962
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
SMILESO=C=NC1(c2cc(F)ccc2N2CCCCC2)CCCC1
InChIInChI=1S/C17H21FN2O/c18-14-6-7-16(20-10-4-1-5-11-20)15(12-14)17(19-13-21)8-2-3-9-17/h6-7,12H,1-5,8-11H2
InChIKeyGSJODCVLGSWTKS-UHFFFAOYSA-N
XLogP3.92
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
CID 117469848
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclopentan-1-amine
CID 117374393
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclopropan-1-ol
CID 117316011
1-(5-fluoro-2-piperidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117444326
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
CID 117293124
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
CID 117112705
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
CID 117364547

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine?
The IUPAC name of 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine (CID 117465962) is 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine.
What is the SMILES notation for 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine?
The canonical SMILES for 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine is O=C=NC1(c2cc(F)ccc2N2CCCCC2)CCCC1.
What is the InChIKey of 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine?
The InChIKey is GSJODCVLGSWTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-14-6-7-16(20-10-4-1-5-11-20)15(12-14)17(19-13-21)8-2-3-9-17/h6-7,12H,1-5,8-11H2.
What are the key properties of 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine?
1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine has a molecular weight of 288.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine is sourced from PubChem (CID 117465962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).