1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea

C14H12ClFN2O — CID 727775

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(F)c2)cc1Cl
InChIInChI=1S/C14H12ClFN2O/c1-9-5-6-12(8-13(9)15)18-14(19)17-11-4-2-3-10(16)7-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyWCJOSXNHLCGUIP-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.43
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea

1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea (PubChem CID 727775) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea
PubChem CID727775
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(F)c2)cc1Cl
InChIInChI=1S/C14H12ClFN2O/c1-9-5-6-12(8-13(9)15)18-14(19)17-11-4-2-3-10(16)7-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyWCJOSXNHLCGUIP-UHFFFAOYSA-N
XLogP4.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea (CID 727775) is 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea is Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea?
The InChIKey is WCJOSXNHLCGUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c1-9-5-6-12(8-13(9)15)18-14(19)17-11-4-2-3-10(16)7-11/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea?
1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea has a molecular weight of 278.71 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 727775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).