1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea

C17H21F3N2O — CID 56679661

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCC1(C)C2CCC(CNC(=O)Nc3ccc(F)c(F)c3F)C1C2
InChIInChI=1S/C17H21F3N2O/c1-17(2)10-4-3-9(11(17)7-10)8-21-16(23)22-13-6-5-12(18)14(19)15(13)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyONBSSNHALHDLOT-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.30
Rot. Bonds3

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea

1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 56679661) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID56679661
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCC1(C)C2CCC(CNC(=O)Nc3ccc(F)c(F)c3F)C1C2
InChIInChI=1S/C17H21F3N2O/c1-17(2)10-4-3-9(11(17)7-10)8-21-16(23)22-13-6-5-12(18)14(19)15(13)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyONBSSNHALHDLOT-UHFFFAOYSA-N
XLogP4.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea (CID 56679661) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea is CC1(C)C2CCC(CNC(=O)Nc3ccc(F)c(F)c3F)C1C2.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is ONBSSNHALHDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-17(2)10-4-3-9(11(17)7-10)8-21-16(23)22-13-6-5-12(18)14(19)15(13)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 326.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 56679661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).