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

C17H13BrF6N2O — CID 108900585

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
SMILESO=C(NCCc1ccccc1Br)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF6N2O/c18-14-4-2-1-3-10(14)5-6-25-15(27)26-13-8-11(16(19,20)21)7-12(9-13)17(22,23)24/h1-4,7-9H,5-6H2,(H2,25,26,27)
InChIKeyFIIDAJJFVHWUQV-UHFFFAOYSA-N
MW455.20 g/mol
LogP5.85
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea (PubChem CID 108900585) has the molecular formula C17H13BrF6N2O and a molecular weight of 455.20 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
PubChem CID108900585
Molecular FormulaC17H13BrF6N2O
Molecular Weight455.20 g/mol
Exact Mass454.01
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
SMILESO=C(NCCc1ccccc1Br)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF6N2O/c18-14-4-2-1-3-10(14)5-6-25-15(27)26-13-8-11(16(19,20)21)7-12(9-13)17(22,23)24/h1-4,7-9H,5-6H2,(H2,25,26,27)
InChIKeyFIIDAJJFVHWUQV-UHFFFAOYSA-N
XLogP5.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.20
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
CID 3702454
1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
1-[2-(2-bromophenyl)ethyl]-3-(4-phenoxyphenyl)urea
CID 108900492
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
1-[2-(2-bromophenyl)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 108900589
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea (CID 108900585) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea is O=C(NCCc1ccccc1Br)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea?
The InChIKey is FIIDAJJFVHWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF6N2O/c18-14-4-2-1-3-10(14)5-6-25-15(27)26-13-8-11(16(19,20)21)7-12(9-13)17(22,23)24/h1-4,7-9H,5-6H2,(H2,25,26,27).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea has a molecular weight of 455.20 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea is sourced from PubChem (CID 108900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).