3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine

C13H15FN2O — CID 105494315

IUPAC3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine
SMILESCN1CCC(C(N=C=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15FN2O/c1-16-7-6-11(8-16)13(15-9-17)10-2-4-12(14)5-3-10/h2-5,11,13H,6-8H2,1H3
InChIKeyUNBBEWRVHHIDAF-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.15
Rot. Bonds3

About 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine

3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine (PubChem CID 105494315) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine
PubChem CID105494315
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine
SMILESCN1CCC(C(N=C=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15FN2O/c1-16-7-6-11(8-16)13(15-9-17)10-2-4-12(14)5-3-10/h2-5,11,13H,6-8H2,1H3
InChIKeyUNBBEWRVHHIDAF-UHFFFAOYSA-N
XLogP2.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.15
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

(4-fluorophenyl)-(1-methylpiperidin-3-yl)methanol
CID 142412324
1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
CID 82085183
ethane;2-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 142061545
3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine
CID 105469883
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 96580820
N-[1-(4-fluorophenyl)propyl]-1-methylpiperidin-3-amine
CID 61211400
(5-fluoro-2-methoxyphenyl)-(1-methylpyrrolidin-3-yl)methanamine
CID 83824626
1-(4-fluorophenyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]propane-1,3-diamine
CID 63236752
2-(2,5-difluorophenyl)-2-(1-methylpiperidin-4-yl)acetic acid
CID 116825073
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
2,2-difluoro-1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)propan-1-ol
CID 142021079

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine?
The IUPAC name of 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine (CID 105494315) is 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine is CN1CCC(C(N=C=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine?
The InChIKey is UNBBEWRVHHIDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-16-7-6-11(8-16)13(15-9-17)10-2-4-12(14)5-3-10/h2-5,11,13H,6-8H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine?
3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine has a molecular weight of 234.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine is sourced from PubChem (CID 105494315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).