(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea

C12H14FN3O — CID 11980063

IUPAC(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCN1CCC/C1=N\C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+
InChIKeyNZXIWVYOGLYGKD-RVDMUPIBSA-N
MW235.26 g/mol
LogP2.48
Rot. Bonds1

About (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea

(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea (PubChem CID 11980063) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
PubChem CID11980063
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCN1CCC/C1=N\C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+
InChIKeyNZXIWVYOGLYGKD-RVDMUPIBSA-N
XLogP2.48
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The IUPAC name of (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea (CID 11980063) is (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea.
What is the SMILES notation for (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The canonical SMILES for (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea is CN1CCC/C1=N\C(=O)Nc1cccc(F)c1.
What is the InChIKey of (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
The InChIKey is NZXIWVYOGLYGKD-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+.
What are the key properties of (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea?
(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea has a molecular weight of 235.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea is sourced from PubChem (CID 11980063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).