1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea

C13H13F3N2O2 — CID 115976976

IUPAC1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC#CCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h5-8H,4,9H2,1H3,(H2,17,18,19)
InChIKeyAFPUZUSZOQXZNN-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.12
Rot. Bonds4

About 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea

1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115976976) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115976976
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC#CCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h5-8H,4,9H2,1H3,(H2,17,18,19)
InChIKeyAFPUZUSZOQXZNN-UHFFFAOYSA-N
XLogP3.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-pent-3-ynylurea
CID 115976943
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
N-[6-methyl-4-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]-2-pyridinyl]acetamide
CID 118005673

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea (CID 115976976) is 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea is CC#CCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is AFPUZUSZOQXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h5-8H,4,9H2,1H3,(H2,17,18,19).
What are the key properties of 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea?
1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 286.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115976976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).