3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea

C14H18ClFN2O — CID 91329326

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea
SMILESC=CCC(C)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19)
InChIKeyLVXJZFNQZGLBLN-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.59
Rot. Bonds5

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea (PubChem CID 91329326) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea
PubChem CID91329326
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea
SMILESC=CCC(C)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19)
InChIKeyLVXJZFNQZGLBLN-UHFFFAOYSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea (CID 91329326) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea is C=CCC(C)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea?
The InChIKey is LVXJZFNQZGLBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea has a molecular weight of 284.76 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea is sourced from PubChem (CID 91329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).