1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea

C10H17F3N2O2 — CID 111430057

IUPAC1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N(CCCCO)C1CC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)7-14-9(17)15(8-3-4-8)5-1-2-6-16/h8,16H,1-7H2,(H,14,17)
InChIKeyJIBCBXZGWHRVRR-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.50
Rot. Bonds6

About 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea

1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111430057) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID111430057
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N(CCCCO)C1CC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)7-14-9(17)15(8-3-4-8)5-1-2-6-16/h8,16H,1-7H2,(H,14,17)
InChIKeyJIBCBXZGWHRVRR-UHFFFAOYSA-N
XLogP1.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (CID 111430057) is 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N(CCCCO)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JIBCBXZGWHRVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c11-10(12,13)7-14-9(17)15(8-3-4-8)5-1-2-6-16/h8,16H,1-7H2,(H,14,17).
What are the key properties of 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 254.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111430057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).