1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea

C17H19ClFN3O — CID 108991877

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClFN3O/c1-3-22(4-2)14-8-5-12(6-9-14)20-17(23)21-13-7-10-16(19)15(18)11-13/h5-11H,3-4H2,1-2H3,(H2,20,21,23)
InChIKeyBFZWMXWCHCTJQO-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.97
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea (PubChem CID 108991877) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
PubChem CID108991877
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClFN3O/c1-3-22(4-2)14-8-5-12(6-9-14)20-17(23)21-13-7-10-16(19)15(18)11-13/h5-11H,3-4H2,1-2H3,(H2,20,21,23)
InChIKeyBFZWMXWCHCTJQO-UHFFFAOYSA-N
XLogP4.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(diethylamino)phenyl]-3-(2,5-difluorophenyl)urea
CID 3383505
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(3-chloro-4-fluorophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875348
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-(3-bromo-4-methylphenyl)-3-(3-chloro-4-fluorophenyl)urea
CID 108991868
1-(3-chloro-4-fluorophenyl)-3-[ethyl(hydroxy)phosphinothioyl]urea
CID 53443232

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea (CID 108991877) is 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea is CCN(CC)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea?
The InChIKey is BFZWMXWCHCTJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-3-22(4-2)14-8-5-12(6-9-14)20-17(23)21-13-7-10-16(19)15(18)11-13/h5-11H,3-4H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea has a molecular weight of 335.81 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea is sourced from PubChem (CID 108991877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).