3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea

C11H15FN2O — CID 34666294

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C11H15FN2O/c1-8(13-11(15)14(2)3)9-4-6-10(12)7-5-9/h4-8H,1-3H3,(H,13,15)/t8-/m0/s1
InChIKeyIWLPKKYGVHPNJT-QMMMGPOBSA-N
MW210.25 g/mol
LogP2.16
Rot. Bonds2

About 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea

3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea (PubChem CID 34666294) has the molecular formula C11H15FN2O and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea
PubChem CID34666294
Molecular FormulaC11H15FN2O
Molecular Weight210.25 g/mol
Exact Mass210.12
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C11H15FN2O/c1-8(13-11(15)14(2)3)9-4-6-10(12)7-5-9/h4-8H,1-3H3,(H,13,15)/t8-/m0/s1
InChIKeyIWLPKKYGVHPNJT-QMMMGPOBSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea (CID 34666294) is 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea?
The InChIKey is IWLPKKYGVHPNJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15FN2O/c1-8(13-11(15)14(2)3)9-4-6-10(12)7-5-9/h4-8H,1-3H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea?
3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea has a molecular weight of 210.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 34666294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).