1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C13H15F3N2O2 — CID 2305739

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-1-4-10(7-9)18-12(19)17-8-11-5-2-6-20-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,19)/t11-/m0/s1
InChIKeyCNKASIVLMGMSGJ-NSHDSACASA-N
MW288.27 g/mol
LogP3.01
Rot. Bonds3

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2305739) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2305739
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-1-4-10(7-9)18-12(19)17-8-11-5-2-6-20-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,19)/t11-/m0/s1
InChIKeyCNKASIVLMGMSGJ-NSHDSACASA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2305739) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CNKASIVLMGMSGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-1-4-10(7-9)18-12(19)17-8-11-5-2-6-20-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 288.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2305739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).