1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea

C11H12BrFN2O — CID 56787592

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O/c1-2-5-14-11(16)15-7-8-3-4-9(12)6-10(8)13/h2-4,6H,1,5,7H2,(H2,14,15,16)
InChIKeyKMHZIFQCCVCKTH-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.57
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea

1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea (PubChem CID 56787592) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
PubChem CID56787592
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O/c1-2-5-14-11(16)15-7-8-3-4-9(12)6-10(8)13/h2-4,6H,1,5,7H2,(H2,14,15,16)
InChIKeyKMHZIFQCCVCKTH-UHFFFAOYSA-N
XLogP2.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea (CID 56787592) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea is C=CCNC(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea?
The InChIKey is KMHZIFQCCVCKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c1-2-5-14-11(16)15-7-8-3-4-9(12)6-10(8)13/h2-4,6H,1,5,7H2,(H2,14,15,16).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea?
1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea has a molecular weight of 287.13 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea is sourced from PubChem (CID 56787592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).