1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea

C17H18ClF3N2O2 — CID 126507595

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIInChI=1S/C17H18ClF3N2O2/c18-14-2-1-11(6-13(14)17(19,20)21)22-15(24)23-16-7-9-3-10(8-16)5-12(4-9)25-16/h1-2,6,9-10,12H,3-5,7-8H2,(H2,22,23,24)
InChIKeyVFEPKZGVXGFFMY-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.79
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea (PubChem CID 126507595) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea
PubChem CID126507595
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIInChI=1S/C17H18ClF3N2O2/c18-14-2-1-11(6-13(14)17(19,20)21)22-15(24)23-16-7-9-3-10(8-16)5-12(4-9)25-16/h1-2,6,9-10,12H,3-5,7-8H2,(H2,22,23,24)
InChIKeyVFEPKZGVXGFFMY-UHFFFAOYSA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea (CID 126507595) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea?
The InChIKey is VFEPKZGVXGFFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c18-14-2-1-11(6-13(14)17(19,20)21)22-15(24)23-16-7-9-3-10(8-16)5-12(4-9)25-16/h1-2,6,9-10,12H,3-5,7-8H2,(H2,22,23,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea has a molecular weight of 374.79 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)urea is sourced from PubChem (CID 126507595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).