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

C14H17FN2O — CID 117373719

IUPAC1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
SMILESO=C=NCc1ccc(CN2CCCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-14-8-12(9-16-11-18)4-5-13(14)10-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2
InChIKeyNCDOXNNLWWWRQY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.65
Rot. Bonds4

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

1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine (PubChem CID 117373719) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
PubChem CID117373719
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
SMILESO=C=NCc1ccc(CN2CCCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O/c15-14-8-12(9-16-11-18)4-5-13(14)10-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2
InChIKeyNCDOXNNLWWWRQY-UHFFFAOYSA-N
XLogP2.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.65
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-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
CID 117308263
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117332819
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-[[4-(2,2-dimethylpropyl)-3-fluorophenyl]methyl]piperidine
CID 169075487
1-[[2-fluoro-4-(pyrrolidin-2-ylmethyl)phenyl]methyl]piperidine
CID 117443093
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]methanamine
CID 18071220
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine (CID 117373719) is 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine is O=C=NCc1ccc(CN2CCCCC2)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine?
The InChIKey is NCDOXNNLWWWRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-14-8-12(9-16-11-18)4-5-13(14)10-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2.
What are the key properties of 1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine?
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine has a molecular weight of 248.30 g/mol, XLogP of 2.65, 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-(isocyanatomethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 117373719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).