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

C13H15F3N2O2 — CID 115629281

IUPAC1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC/C=C/CCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h2-3,5-8H,4,9H2,1H3,(H2,17,18,19)/b3-2+
InChIKeyOBCMPYHECLQJFQ-NSCUHMNNSA-N
MW288.27 g/mol
LogP3.67
Rot. Bonds5

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

1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115629281) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115629281
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC/C=C/CCNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h2-3,5-8H,4,9H2,1H3,(H2,17,18,19)/b3-2+
InChIKeyOBCMPYHECLQJFQ-NSCUHMNNSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
CID 115629212
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
CID 143831258
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]propanoic acid
CID 98035192
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 115629281) is 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea is C/C=C/CCNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is OBCMPYHECLQJFQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-2-3-4-9-17-12(19)18-10-5-7-11(8-6-10)20-13(14,15)16/h2-3,5-8H,4,9H2,1H3,(H2,17,18,19)/b3-2+.
What are the key properties of 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 288.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115629281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).