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

C9H13F3N2O2 — CID 111519681

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)5-13-8(16)14-7-2-1-6(3-7)4-15/h1-2,6-7,15H,3-5H2,(H2,13,14,16)/t6-,7+/m0/s1
InChIKeyOMGYGCLAYRJJJD-NKWVEPMBSA-N
MW238.21 g/mol
LogP0.78
Rot. Bonds3

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111519681) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID111519681
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)5-13-8(16)14-7-2-1-6(3-7)4-15/h1-2,6-7,15H,3-5H2,(H2,13,14,16)/t6-,7+/m0/s1
InChIKeyOMGYGCLAYRJJJD-NKWVEPMBSA-N
XLogP0.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.78
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-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea (CID 111519681) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(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-(2,2,2-trifluoroethyl)urea?
The InChIKey is OMGYGCLAYRJJJD-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)5-13-8(16)14-7-2-1-6(3-7)4-15/h1-2,6-7,15H,3-5H2,(H2,13,14,16)/t6-,7+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 238.21 g/mol, XLogP of 0.78, 3 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-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111519681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).