1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea

C16H20F2N2O3 — CID 99718676

IUPAC1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea
SMILESO=C(NO[C@H]1CCCCO1)NC1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C16H20F2N2O3/c17-11-5-6-12(13(18)10-11)16(7-3-8-16)19-15(21)20-23-14-4-1-2-9-22-14/h5-6,10,14H,1-4,7-9H2,(H2,19,20,21)/t14-/m0/s1
InChIKeyMNAFBYFGQARCPF-AWEZNQCLSA-N
MW326.34 g/mol
LogP3.10
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea

1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea (PubChem CID 99718676) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea
PubChem CID99718676
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea
SMILESO=C(NO[C@H]1CCCCO1)NC1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C16H20F2N2O3/c17-11-5-6-12(13(18)10-11)16(7-3-8-16)19-15(21)20-23-14-4-1-2-9-22-14/h5-6,10,14H,1-4,7-9H2,(H2,19,20,21)/t14-/m0/s1
InChIKeyMNAFBYFGQARCPF-AWEZNQCLSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea (CID 99718676) is 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea is O=C(NO[C@H]1CCCCO1)NC1(c2ccc(F)cc2F)CCC1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea?
The InChIKey is MNAFBYFGQARCPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c17-11-5-6-12(13(18)10-11)16(7-3-8-16)19-15(21)20-23-14-4-1-2-9-22-14/h5-6,10,14H,1-4,7-9H2,(H2,19,20,21)/t14-/m0/s1.
What are the key properties of 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea?
1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea has a molecular weight of 326.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)cyclobutyl]-3-[(2S)-oxan-2-yl]oxyurea is sourced from PubChem (CID 99718676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).