1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea

C20H18Cl3F3N2O — CID 86675204

IUPAC1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18Cl3F3N2O/c1-2-27-19(29)28-11-13-5-3-12(7-18(13)23)4-6-17(20(24,25)26)14-8-15(21)10-16(22)9-14/h3-10,17H,2,11H2,1H3,(H2,27,28,29)/b6-4+
InChIKeyQORKGIIEUBOSFY-GQCTYLIASA-N
MW465.73 g/mol
LogP6.83
Rot. Bonds6

About 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea

1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea (PubChem CID 86675204) has the molecular formula C20H18Cl3F3N2O and a molecular weight of 465.73 g/mol. Its IUPAC name is 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea
PubChem CID86675204
Molecular FormulaC20H18Cl3F3N2O
Molecular Weight465.73 g/mol
Exact Mass464.04
IUPAC Name1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18Cl3F3N2O/c1-2-27-19(29)28-11-13-5-3-12(7-18(13)23)4-6-17(20(24,25)26)14-8-15(21)10-16(22)9-14/h3-10,17H,2,11H2,1H3,(H2,27,28,29)/b6-4+
InChIKeyQORKGIIEUBOSFY-GQCTYLIASA-N
XLogP6.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea with MolForge

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Related Compounds

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CID 11709249
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CID 133875323
1-[2-(3-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875345
N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]acetamide;hydrochloride
CID 137641347
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide;hydrochloride
CID 137647515
1-Benzyl-3-[(2,6-dichlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 172434631
3-[(2-Chlorophenyl)methyl]-1-[(3-chlorophenyl)methyl]-1-(piperidin-4-ylmethyl)urea
CID 172435663
1-[(3-Chlorophenyl)methyl]-3-[(3,5-difluorophenyl)methyl]-1-methylurea
CID 34719827

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea (CID 86675204) is 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea?
The InChIKey is QORKGIIEUBOSFY-GQCTYLIASA-N. The full InChI is InChI=1S/C20H18Cl3F3N2O/c1-2-27-19(29)28-11-13-5-3-12(7-18(13)23)4-6-17(20(24,25)26)14-8-15(21)10-16(22)9-14/h3-10,17H,2,11H2,1H3,(H2,27,28,29)/b6-4+.
What are the key properties of 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea?
1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea has a molecular weight of 465.73 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 86675204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).