1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea

C18H16Cl2F3N3O2 — CID 140969446

IUPAC1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16Cl2F3N3O2/c1-18(2,3)26(25-16(27)10-5-4-9(19)8-11(10)20)17(28)24-13-7-6-12(21)14(22)15(13)23/h4-8H,1-3H3,(H,24,28)(H,25,27)
InChIKeyBXRZVGMXJZSHHI-UHFFFAOYSA-N
MW434.25 g/mol
LogP5.39
Rot. Bonds2

About 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea

1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 140969446) has the molecular formula C18H16Cl2F3N3O2 and a molecular weight of 434.25 g/mol. Its IUPAC name is 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
PubChem CID140969446
Molecular FormulaC18H16Cl2F3N3O2
Molecular Weight434.25 g/mol
Exact Mass433.06
IUPAC Name1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16Cl2F3N3O2/c1-18(2,3)26(25-16(27)10-5-4-9(19)8-11(10)20)17(28)24-13-7-6-12(21)14(22)15(13)23/h4-8H,1-3H3,(H,24,28)(H,25,27)
InChIKeyBXRZVGMXJZSHHI-UHFFFAOYSA-N
XLogP5.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.25
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea (CID 140969446) is 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is BXRZVGMXJZSHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O2/c1-18(2,3)26(25-16(27)10-5-4-9(19)8-11(10)20)17(28)24-13-7-6-12(21)14(22)15(13)23/h4-8H,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea?
1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 434.25 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(2,4-dichlorobenzoyl)amino]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 140969446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).