1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

C14H17F3N2O2 — CID 109389001

IUPAC1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC(CO)c1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C14H17F3N2O2/c1-7(8-2-3-8)18-14(21)19-12(6-20)9-4-10(15)13(17)11(16)5-9/h4-5,7-8,12,20H,2-3,6H2,1H3,(H2,18,19,21)
InChIKeyRQUHXZUQYAUMPC-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.23
Rot. Bonds5

About 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 109389001) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID109389001
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC(CO)c1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C14H17F3N2O2/c1-7(8-2-3-8)18-14(21)19-12(6-20)9-4-10(15)13(17)11(16)5-9/h4-5,7-8,12,20H,2-3,6H2,1H3,(H2,18,19,21)
InChIKeyRQUHXZUQYAUMPC-UHFFFAOYSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (CID 109389001) is 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is CC(NC(=O)NC(CO)c1cc(F)c(F)c(F)c1)C1CC1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is RQUHXZUQYAUMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-7(8-2-3-8)18-14(21)19-12(6-20)9-4-10(15)13(17)11(16)5-9/h4-5,7-8,12,20H,2-3,6H2,1H3,(H2,18,19,21).
What are the key properties of 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 302.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 109389001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).