1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea

C16H9Cl2F3N4O — CID 3324400

IUPAC1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N4O/c17-9-6-5-8(7-10(9)18)22-15(26)25-14-13(16(19,20)21)23-11-3-1-2-4-12(11)24-14/h1-7H,(H2,22,24,25,26)
InChIKeyMYSWUFZEIGSCAF-UHFFFAOYSA-N
MW401.18 g/mol
LogP5.60
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea

1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea (PubChem CID 3324400) has the molecular formula C16H9Cl2F3N4O and a molecular weight of 401.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea
PubChem CID3324400
Molecular FormulaC16H9Cl2F3N4O
Molecular Weight401.18 g/mol
Exact Mass400.01
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N4O/c17-9-6-5-8(7-10(9)18)22-15(26)25-14-13(16(19,20)21)23-11-3-1-2-4-12(11)24-14/h1-7H,(H2,22,24,25,26)
InChIKeyMYSWUFZEIGSCAF-UHFFFAOYSA-N
XLogP5.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dichlorophenyl)-3-(6-methylpyridin-2-yl)urea
CID 684089
N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide
CID 155458998
N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]acetamide
CID 155459055
1-(4-Chlorophenyl)-3-[(3-chloroquinoxalin-2-yl)amino]urea
CID 1471795
6-chloro-2-N,3-N-bis(4-chlorophenyl)quinoxaline-2,3-diamine
CID 44531684
N-(3-chlorophenyl)-3-methylquinoxalin-2-amine
CID 911234
2-N,3-N-bis(3,4-dichlorophenyl)quinoxaline-2,3,6-triamine
CID 155459077
N,N'-bis(4-chlorophenyl)quinoxaline-2,3-diamine
CID 468691
3-chloro-N-(3,5-dichlorophenyl)quinoxalin-2-amine
CID 118656806
1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)imidazo[4,5-b]quinoxalin-2-one
CID 44517354
2-N,3-N-bis(3,5-dichlorophenyl)quinoxaline-2,3-diamine
CID 155562082
6,7-Dichloro-3-(trifluoromethyl)quinoxalin-2-amine
CID 44442089

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea (CID 3324400) is 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2nc1C(F)(F)F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea?
The InChIKey is MYSWUFZEIGSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4O/c17-9-6-5-8(7-10(9)18)22-15(26)25-14-13(16(19,20)21)23-11-3-1-2-4-12(11)24-14/h1-7H,(H2,22,24,25,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea has a molecular weight of 401.18 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)quinoxalin-2-yl]urea is sourced from PubChem (CID 3324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).