1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea

C12H21F3N2O2 — CID 71985601

IUPAC1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCOC1(C)CC(NC(=O)NCCC(F)(F)F)C1(C)C
InChIInChI=1S/C12H21F3N2O2/c1-10(2)8(7-11(10,3)19-4)17-9(18)16-6-5-12(13,14)15/h8H,5-7H2,1-4H3,(H2,16,17,18)
InChIKeyQIBOOCTWSAVPLC-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 71985601) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID71985601
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCOC1(C)CC(NC(=O)NCCC(F)(F)F)C1(C)C
InChIInChI=1S/C12H21F3N2O2/c1-10(2)8(7-11(10,3)19-4)17-9(18)16-6-5-12(13,14)15/h8H,5-7H2,1-4H3,(H2,16,17,18)
InChIKeyQIBOOCTWSAVPLC-UHFFFAOYSA-N
XLogP2.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea (CID 71985601) is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea is COC1(C)CC(NC(=O)NCCC(F)(F)F)C1(C)C.
What is the InChIKey of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is QIBOOCTWSAVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-10(2)8(7-11(10,3)19-4)17-9(18)16-6-5-12(13,14)15/h8H,5-7H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea?
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 282.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).