1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine

C17H21FN2O — CID 117465961

IUPAC1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
SMILESO=C=NC1(c2ccc(CN3CCCCC3)c(F)c2)CCC1
InChIInChI=1S/C17H21FN2O/c18-16-11-15(17(19-13-21)7-4-8-17)6-5-14(16)12-20-9-2-1-3-10-20/h5-6,11H,1-4,7-10,12H2
InChIKeyKBYWNYDBKUULQZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.53
Rot. Bonds4

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

1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine (PubChem CID 117465961) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
PubChem CID117465961
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
SMILESO=C=NC1(c2ccc(CN3CCCCC3)c(F)c2)CCC1
InChIInChI=1S/C17H21FN2O/c18-16-11-15(17(19-13-21)7-4-8-17)6-5-14(16)12-20-9-2-1-3-10-20/h5-6,11H,1-4,7-10,12H2
InChIKeyKBYWNYDBKUULQZ-UHFFFAOYSA-N
XLogP3.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.53
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-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117373719
1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
CID 117429353
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
CID 117472704
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine (CID 117465961) is 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine is O=C=NC1(c2ccc(CN3CCCCC3)c(F)c2)CCC1.
What is the InChIKey of 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine?
The InChIKey is KBYWNYDBKUULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-16-11-15(17(19-13-21)7-4-8-17)6-5-14(16)12-20-9-2-1-3-10-20/h5-6,11H,1-4,7-10,12H2.
What are the key properties of 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine?
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine has a molecular weight of 288.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine is sourced from PubChem (CID 117465961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).