1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea

C14H12ClFN2O — CID 894911

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)urea
SMILESC1=CC(=CC=C1CNC(=O)NC2=CC=C(C=C2)F)Cl
InChIInChI=1S/C14H12ClFN2O/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyTXKLQOTUUGPLHN-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea

1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea (PubChem CID 894911) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea
PubChem CID894911
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)urea
SMILESC1=CC(=CC=C1CNC(=O)NC2=CC=C(C=C2)F)Cl
InChIInChI=1S/C14H12ClFN2O/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyTXKLQOTUUGPLHN-UHFFFAOYSA-N
XLogP3.10
TPSA41.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity287

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pencycuron
CID 91692
Chlortoluron
CID 27375
Halocarban
CID 9719
1-(3-Chloro-4-methylphenyl)-3-methylurea
CID 30967
1-(3-Chlorophenyl)-3-cyclohexylurea
CID 751320
Flucofuron
CID 67788
1-(4-Chlorophenyl)-3-cyclohexylurea
CID 238899
1-[(4-Chlorophenyl)methyl]-3-phenylurea
CID 4150009
1-(4-Fluorobenzyl)-3-phenylurea
CID 896691
N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea
CID 2805176
1-(3-Chlorophenyl)-3-(3-fluorophenyl)urea
CID 266468
1-Benzyl-3-(2,5-dichlorophenyl)urea
CID 234245

Frequently Asked Questions

What is the IUPAC name of 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea (CID 894911) is 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea is C1=CC(=CC=C1CNC(=O)NC2=CC=C(C=C2)F)Cl.
What is the InChIKey of 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea?
The InChIKey is TXKLQOTUUGPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea?
1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea has a molecular weight of 278.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 894911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).