1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H20F3N3O — CID 2206190

IUPAC1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O/c1-3-24(4-2)14-11-9-13(10-12-14)22-17(25)23-16-8-6-5-7-15(16)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
InChIKeyYQTIQQVVQNOCPZ-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.20
Rot. Bonds5

About 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 2206190) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID2206190
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O/c1-3-24(4-2)14-11-9-13(10-12-14)22-17(25)23-16-8-6-5-7-15(16)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
InChIKeyYQTIQQVVQNOCPZ-UHFFFAOYSA-N
XLogP5.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fluometuron
CID 16562
Siduron
CID 16116
Desmethylfluometuron
CID 98771
CL 277082
CID 125893
1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
1-(4-Fluorobenzyl)-3-phenylurea
CID 896691
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 2206190) is 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YQTIQQVVQNOCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-3-24(4-2)14-11-9-13(10-12-14)22-17(25)23-16-8-6-5-7-15(16)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 351.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2206190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).