1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

C17H21F3N2O2 — CID 166520156

IUPAC1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESO=C(NC1CC2(CCC2)C1)NC(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)12-4-1-3-11(7-12)14(10-23)22-15(24)21-13-8-16(9-13)5-2-6-16/h1,3-4,7,13-14,23H,2,5-6,8-10H2,(H2,21,22,24)
InChIKeyJRZJOSDYXZJPGS-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.37
Rot. Bonds4

About 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520156) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520156
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESO=C(NC1CC2(CCC2)C1)NC(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)12-4-1-3-11(7-12)14(10-23)22-15(24)21-13-8-16(9-13)5-2-6-16/h1,3-4,7,13-14,23H,2,5-6,8-10H2,(H2,21,22,24)
InChIKeyJRZJOSDYXZJPGS-UHFFFAOYSA-N
XLogP3.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520156) is 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is O=C(NC1CC2(CCC2)C1)NC(CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is JRZJOSDYXZJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)12-4-1-3-11(7-12)14(10-23)22-15(24)21-13-8-16(9-13)5-2-6-16/h1,3-4,7,13-14,23H,2,5-6,8-10H2,(H2,21,22,24).
What are the key properties of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 342.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).