1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea

C22H18Cl2F3N3O2 — CID 71718728

IUPAC1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H18Cl2F3N3O2/c1-30(2)16-7-5-15(6-8-16)28-21(31)29-18-11-13(22(25,26)27)3-9-20(18)32-19-10-4-14(23)12-17(19)24/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyDCAMRLQFFPBCGT-UHFFFAOYSA-N
MW484.31 g/mol
LogP7.51
Rot. Bonds5

About 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea

1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 71718728) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID71718728
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H18Cl2F3N3O2/c1-30(2)16-7-5-15(6-8-16)28-21(31)29-18-11-13(22(25,26)27)3-9-20(18)32-19-10-4-14(23)12-17(19)24/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyDCAMRLQFFPBCGT-UHFFFAOYSA-N
XLogP7.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-phenylphenyl)urea
CID 71718727
1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea
CID 71718130
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894768
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
CID 23211124
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15291672
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
CID 4685844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea (CID 71718728) is 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is DCAMRLQFFPBCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O2/c1-30(2)16-7-5-15(6-8-16)28-21(31)29-18-11-13(22(25,26)27)3-9-20(18)32-19-10-4-14(23)12-17(19)24/h3-12H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 484.31 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 71718728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).