1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea

C16H15F5N2O3 — CID 170133770

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea
SMILESO=C(NCc1ccc2c(c1)OC(F)(F)O2)NC12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C16H15F5N2O3/c17-15(18,19)10-6-14(4-9(10)5-14)23-13(24)22-7-8-1-2-11-12(3-8)26-16(20,21)25-11/h1-3,9-10H,4-7H2,(H2,22,23,24)
InChIKeyJSDKCJAIKLAINH-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.54
Rot. Bonds3

About 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea (PubChem CID 170133770) has the molecular formula C16H15F5N2O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea
PubChem CID170133770
Molecular FormulaC16H15F5N2O3
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea
SMILESO=C(NCc1ccc2c(c1)OC(F)(F)O2)NC12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C16H15F5N2O3/c17-15(18,19)10-6-14(4-9(10)5-14)23-13(24)22-7-8-1-2-11-12(3-8)26-16(20,21)25-11/h1-3,9-10H,4-7H2,(H2,22,23,24)
InChIKeyJSDKCJAIKLAINH-UHFFFAOYSA-N
XLogP3.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea (CID 170133770) is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea is O=C(NCc1ccc2c(c1)OC(F)(F)O2)NC12CC(C1)C(C(F)(F)F)C2.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea?
The InChIKey is JSDKCJAIKLAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O3/c17-15(18,19)10-6-14(4-9(10)5-14)23-13(24)22-7-8-1-2-11-12(3-8)26-16(20,21)25-11/h1-3,9-10H,4-7H2,(H2,22,23,24).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea?
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea has a molecular weight of 378.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea is sourced from PubChem (CID 170133770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).