1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea

C13H19FN2O — CID 97078303

IUPAC1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H19FN2O/c1-9(2)12(16-13(17)15-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H2,15,16,17)/t12-/m0/s1
InChIKeyKBPQTUULSOLHLR-LBPRGKRZSA-N
MW238.31 g/mol
LogP2.32
Rot. Bonds4

About 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea

1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea (PubChem CID 97078303) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea
PubChem CID97078303
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H19FN2O/c1-9(2)12(16-13(17)15-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H2,15,16,17)/t12-/m0/s1
InChIKeyKBPQTUULSOLHLR-LBPRGKRZSA-N
XLogP2.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea (CID 97078303) is 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea is CNC(=O)N[C@@H](Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea?
The InChIKey is KBPQTUULSOLHLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-9(2)12(16-13(17)15-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H2,15,16,17)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea?
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea has a molecular weight of 238.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methylurea is sourced from PubChem (CID 97078303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).