1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea

C18H15BrF6N2O2 — CID 3702454

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(Br)cc1CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF6N2O2/c1-29-15-3-2-13(19)6-10(15)4-5-26-16(28)27-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h2-3,6-9H,4-5H2,1H3,(H2,26,27,28)
InChIKeyCVUIRJCPACWYDS-UHFFFAOYSA-N
MW485.22 g/mol
LogP5.86
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea (PubChem CID 3702454) has the molecular formula C18H15BrF6N2O2 and a molecular weight of 485.22 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
PubChem CID3702454
Molecular FormulaC18H15BrF6N2O2
Molecular Weight485.22 g/mol
Exact Mass484.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(Br)cc1CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15BrF6N2O2/c1-29-15-3-2-13(19)6-10(15)4-5-26-16(28)27-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h2-3,6-9H,4-5H2,1H3,(H2,26,27,28)
InChIKeyCVUIRJCPACWYDS-UHFFFAOYSA-N
XLogP5.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 115152018
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
2-(aminomethyl)-N-[2-(5-bromo-2-methoxyphenyl)ethyl]butanamide
CID 115187049
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea (CID 3702454) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea is COc1ccc(Br)cc1CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea?
The InChIKey is CVUIRJCPACWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF6N2O2/c1-29-15-3-2-13(19)6-10(15)4-5-26-16(28)27-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h2-3,6-9H,4-5H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea has a molecular weight of 485.22 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 3702454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).