1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea

C12H16F3N3O — CID 86817351

IUPAC1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea
SMILESC=C(C)CNC(=O)NC(c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-8(2)6-16-11(19)17-10(12(13,14)15)9-4-5-18(3)7-9/h4-5,7,10H,1,6H2,2-3H3,(H2,16,17,19)
InChIKeyTUPBHKJJSCPKAP-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea

1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea (PubChem CID 86817351) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea
PubChem CID86817351
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea
SMILESC=C(C)CNC(=O)NC(c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-8(2)6-16-11(19)17-10(12(13,14)15)9-4-5-18(3)7-9/h4-5,7,10H,1,6H2,2-3H3,(H2,16,17,19)
InChIKeyTUPBHKJJSCPKAP-UHFFFAOYSA-N
XLogP2.50
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea (CID 86817351) is 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea is C=C(C)CNC(=O)NC(c1ccn(C)c1)C(F)(F)F.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea?
The InChIKey is TUPBHKJJSCPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8(2)6-16-11(19)17-10(12(13,14)15)9-4-5-18(3)7-9/h4-5,7,10H,1,6H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea?
1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea has a molecular weight of 275.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]urea is sourced from PubChem (CID 86817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).