(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea

C15H16F3N3O — CID 164511448

IUPAC(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
SMILESCN1CCC/C1=N/C(=O)N/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c1-21-9-3-6-13(21)20-14(22)19-8-7-11-4-2-5-12(10-11)15(16,17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,19,22)/b8-7+,20-13-
InChIKeyGTXIXODVVCLWSX-VQZJWSCISA-N
MW311.31 g/mol
LogP3.51
Rot. Bonds2

About (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea

(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea (PubChem CID 164511448) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea.

Molecular Properties

Compound Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
PubChem CID164511448
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
SMILESCN1CCC/C1=N/C(=O)N/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c1-21-9-3-6-13(21)20-14(22)19-8-7-11-4-2-5-12(10-11)15(16,17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,19,22)/b8-7+,20-13-
InChIKeyGTXIXODVVCLWSX-VQZJWSCISA-N
XLogP3.51
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
CID 121264646
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CID 7922480
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methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
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(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 30885120

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The IUPAC name of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea (CID 164511448) is (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea.
What is the SMILES notation for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The canonical SMILES for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea is CN1CCC/C1=N/C(=O)N/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The InChIKey is GTXIXODVVCLWSX-VQZJWSCISA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-21-9-3-6-13(21)20-14(22)19-8-7-11-4-2-5-12(10-11)15(16,17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,19,22)/b8-7+,20-13-.
What are the key properties of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea has a molecular weight of 311.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea is sourced from PubChem (CID 164511448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).