1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

C16H16F3N3O2 — CID 176586220

IUPAC1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILES[C-]#[N+]COc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1
InChIInChI=1S/C16H16F3N3O2/c1-20-10-24-12-4-2-3-11(5-12)6-21-13(23)22-15-7-14(8-15,9-15)16(17,18)19/h2-5H,6-10H2,(H2,21,22,23)
InChIKeyNUOMHEIDSCTHCH-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.23
Rot. Bonds5

About 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 176586220) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID176586220
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILES[C-]#[N+]COc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1
InChIInChI=1S/C16H16F3N3O2/c1-20-10-24-12-4-2-3-11(5-12)6-21-13(23)22-15-7-14(8-15,9-15)16(17,18)19/h2-5H,6-10H2,(H2,21,22,23)
InChIKeyNUOMHEIDSCTHCH-UHFFFAOYSA-N
XLogP3.23
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 168892575
1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(difluoromethoxy)phenyl]methyl]urea
CID 169150536
1-(4-hydroxy-3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111454340
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119283411
(2S,4R)-4-hydroxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125152807
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
CID 169150541
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
1-(2-propan-2-yloxy-3-pyridinyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112835406
1-(2-methoxyphenyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 47034671

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 176586220) is 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is [C-]#[N+]COc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1.
What is the InChIKey of 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is NUOMHEIDSCTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-20-10-24-12-4-2-3-11(5-12)6-21-13(23)22-15-7-14(8-15,9-15)16(17,18)19/h2-5H,6-10H2,(H2,21,22,23).
What are the key properties of 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 339.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(isocyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 176586220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).