3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea

C15H20F2N2O2 — CID 125164887

IUPAC3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cc(F)cc(F)c1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C15H20F2N2O2/c1-15(2)9-13(4-5-21-15)19(3)14(20)18-12-7-10(16)6-11(17)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyFYDPZFMVOJWJAD-ZDUSSCGKSA-N
MW298.33 g/mol
LogP3.39
Rot. Bonds2

About 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea

3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea (PubChem CID 125164887) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea
PubChem CID125164887
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cc(F)cc(F)c1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C15H20F2N2O2/c1-15(2)9-13(4-5-21-15)19(3)14(20)18-12-7-10(16)6-11(17)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyFYDPZFMVOJWJAD-ZDUSSCGKSA-N
XLogP3.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea (CID 125164887) is 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea is CN(C(=O)Nc1cc(F)cc(F)c1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea?
The InChIKey is FYDPZFMVOJWJAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(2)9-13(4-5-21-15)19(3)14(20)18-12-7-10(16)6-11(17)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea?
3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea has a molecular weight of 298.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-methylurea is sourced from PubChem (CID 125164887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).