1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

C16H13BrClF3N2O — CID 3379513

IUPAC1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClF3N2O/c1-9(10-2-5-12(17)6-3-10)22-15(24)23-14-8-11(16(19,20)21)4-7-13(14)18/h2-9H,1H3,(H2,22,23,24)
InChIKeyJKVCPIGWCAYAPX-UHFFFAOYSA-N
MW421.64 g/mol
LogP6.00
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 3379513) has the molecular formula C16H13BrClF3N2O and a molecular weight of 421.64 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID3379513
Molecular FormulaC16H13BrClF3N2O
Molecular Weight421.64 g/mol
Exact Mass419.99
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClF3N2O/c1-9(10-2-5-12(17)6-3-10)22-15(24)23-14-8-11(16(19,20)21)4-7-13(14)18/h2-9H,1H3,(H2,22,23,24)
InChIKeyJKVCPIGWCAYAPX-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-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 3866412
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087769
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 124551745
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
1-[1-(4-aminophenyl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 43554965
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 3379513) is 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is CC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JKVCPIGWCAYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3N2O/c1-9(10-2-5-12(17)6-3-10)22-15(24)23-14-8-11(16(19,20)21)4-7-13(14)18/h2-9H,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3379513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).