1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea

C10H15F3N2O2 — CID 111631247

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)3-4-14-9(17)15-8-2-1-7(5-8)6-16/h1-2,7-8,16H,3-6H2,(H2,14,15,17)/t7-,8+/m0/s1
InChIKeyAKYFNJKNAXUFLZ-JGVFFNPUSA-N
MW252.24 g/mol
LogP1.17
Rot. Bonds4

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111631247) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID111631247
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)3-4-14-9(17)15-8-2-1-7(5-8)6-16/h1-2,7-8,16H,3-6H2,(H2,14,15,17)/t7-,8+/m0/s1
InChIKeyAKYFNJKNAXUFLZ-JGVFFNPUSA-N
XLogP1.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
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-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea (CID 111631247) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is AKYFNJKNAXUFLZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)3-4-14-9(17)15-8-2-1-7(5-8)6-16/h1-2,7-8,16H,3-6H2,(H2,14,15,17)/t7-,8+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 252.24 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111631247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).