1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea

C14H14ClF3N4O — CID 44755932

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H14ClF3N4O/c15-12-3-2-10(8-11(12)14(16,17)18)21-13(23)20-4-1-6-22-7-5-19-9-22/h2-3,5,7-9H,1,4,6H2,(H2,20,21,23)
InChIKeyMAVWORYQVLAXBS-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 44755932) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea
PubChem CID44755932
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H14ClF3N4O/c15-12-3-2-10(8-11(12)14(16,17)18)21-13(23)20-4-1-6-22-7-5-19-9-22/h2-3,5,7-9H,1,4,6H2,(H2,20,21,23)
InChIKeyMAVWORYQVLAXBS-UHFFFAOYSA-N
XLogP3.77
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea (CID 44755932) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is MAVWORYQVLAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c15-12-3-2-10(8-11(12)14(16,17)18)21-13(23)20-4-1-6-22-7-5-19-9-22/h2-3,5,7-9H,1,4,6H2,(H2,20,21,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 346.74 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 44755932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).