1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea

C13H14F2N2O4 — CID 97453837

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C13H14F2N2O4/c14-13(15)20-10-5-1-4-9(11(10)21-13)17-12(18)16-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H2,16,17,18)/t8-/m0/s1
InChIKeyLQLNQYWYBVJYNQ-QMMMGPOBSA-N
MW300.26 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97453837) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97453837
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C13H14F2N2O4/c14-13(15)20-10-5-1-4-9(11(10)21-13)17-12(18)16-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H2,16,17,18)/t8-/m0/s1
InChIKeyLQLNQYWYBVJYNQ-QMMMGPOBSA-N
XLogP2.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47032264
1-(2-iodophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47193009
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 56824446
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 97453837) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NC[C@@H]1CCCO1)Nc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is LQLNQYWYBVJYNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-13(15)20-10-5-1-4-9(11(10)21-13)17-12(18)16-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H2,16,17,18)/t8-/m0/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 300.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97453837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).