1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H13F3N2O2 — CID 115694648

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CC2CCC1O2
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)4-13-8(15)14-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H2,13,14,15)
InChIKeyZMFAYVNXLIQSIZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.17
Rot. Bonds2

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115694648) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115694648
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CC2CCC1O2
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)4-13-8(15)14-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H2,13,14,15)
InChIKeyZMFAYVNXLIQSIZ-UHFFFAOYSA-N
XLogP1.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 132346741
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 75426454
1-[1-(Oxolan-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 75887997
2,2,2-trifluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
CID 80601618
2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
CID 80602357
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 80602589
2-[7-Oxabicyclo[2.2.1]heptan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 80719538
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 80721149
N-[2-(trifluoromethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721160
4-(2,2-difluoroethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane-1-carboxamide
CID 86781718
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-1-carboxamide
CID 86800456
1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 98873432

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115694648) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ZMFAYVNXLIQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)4-13-8(15)14-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H2,13,14,15).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 238.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115694648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).