1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

C16H13BrClF3N2O — CID 3866412

IUPAC1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClF3N2O/c1-9(10-2-4-11(17)5-3-10)22-15(24)23-14-7-6-12(18)8-13(14)16(19,20)21/h2-9H,1H3,(H2,22,23,24)
InChIKeyGSJIQYHULLZNPH-UHFFFAOYSA-N
MW421.64 g/mol
LogP6.00
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 3866412) has the molecular formula C16H13BrClF3N2O and a molecular weight of 421.64 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID3866412
Molecular FormulaC16H13BrClF3N2O
Molecular Weight421.64 g/mol
Exact Mass419.99
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClF3N2O/c1-9(10-2-4-11(17)5-3-10)22-15(24)23-14-7-6-12(18)8-13(14)16(19,20)21/h2-9H,1H3,(H2,22,23,24)
InChIKeyGSJIQYHULLZNPH-UHFFFAOYSA-N
XLogP6.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
1-[1-(4-aminophenyl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 43554965
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-(4-chloro-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]urea
CID 29039114
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 3866412) is 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is CC(NC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is GSJIQYHULLZNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3N2O/c1-9(10-2-4-11(17)5-3-10)22-15(24)23-14-7-6-12(18)8-13(14)16(19,20)21/h2-9H,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 421.64 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3866412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).