1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea

C14H21F3N2O2 — CID 98873434

IUPAC1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(20)19-11-7-10-4-5-12(11)21-10/h8-12H,1-7H2,(H2,18,19,20)/t8-,9+,10+,11-,12+/m0/s1
InChIKeySFOJIBKPGCSSGL-MTVMDMGHSA-N
MW306.33 g/mol
LogP2.73
Rot. Bonds2

About 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 98873434) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID98873434
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(20)19-11-7-10-4-5-12(11)21-10/h8-12H,1-7H2,(H2,18,19,20)/t8-,9+,10+,11-,12+/m0/s1
InChIKeySFOJIBKPGCSSGL-MTVMDMGHSA-N
XLogP2.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 98873434) is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is SFOJIBKPGCSSGL-MTVMDMGHSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)18-13(20)19-11-7-10-4-5-12(11)21-10/h8-12H,1-7H2,(H2,18,19,20)/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 306.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 98873434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).