1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea

C14H25F3N2O2 — CID 95784298

IUPAC1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCN(C(=O)NCC(F)(F)F)[C@H]1C[C@H](OCC)C1(C)C
InChIInChI=1S/C14H25F3N2O2/c1-5-7-19(12(20)18-9-14(15,16)17)10-8-11(21-6-2)13(10,3)4/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyVJFSJBQPQAIXOD-QWRGUYRKSA-N
MW310.36 g/mol
LogP3.17
Rot. Bonds6

About 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea

1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95784298) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID95784298
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCN(C(=O)NCC(F)(F)F)[C@H]1C[C@H](OCC)C1(C)C
InChIInChI=1S/C14H25F3N2O2/c1-5-7-19(12(20)18-9-14(15,16)17)10-8-11(21-6-2)13(10,3)4/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyVJFSJBQPQAIXOD-QWRGUYRKSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea (CID 95784298) is 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea is CCCN(C(=O)NCC(F)(F)F)[C@H]1C[C@H](OCC)C1(C)C.
What is the InChIKey of 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VJFSJBQPQAIXOD-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-5-7-19(12(20)18-9-14(15,16)17)10-8-11(21-6-2)13(10,3)4/h10-11H,5-9H2,1-4H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea?
1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 310.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95784298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).