1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea

C15H11BrClF3N2O3 — CID 166747576

IUPAC1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cccc(Br)c1CO
InChIInChI=1S/C15H11BrClF3N2O3/c16-12-2-1-3-13(11(12)7-23)22-14(24)21-9-4-8(17)5-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24)
InChIKeyUQTONZQJTVDEQJ-UHFFFAOYSA-N
MW439.62 g/mol
LogP5.14
Rot. Bonds4

About 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea

1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea (PubChem CID 166747576) has the molecular formula C15H11BrClF3N2O3 and a molecular weight of 439.62 g/mol. Its IUPAC name is 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
PubChem CID166747576
Molecular FormulaC15H11BrClF3N2O3
Molecular Weight439.62 g/mol
Exact Mass437.96
IUPAC Name1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cccc(Br)c1CO
InChIInChI=1S/C15H11BrClF3N2O3/c16-12-2-1-3-13(11(12)7-23)22-14(24)21-9-4-8(17)5-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24)
InChIKeyUQTONZQJTVDEQJ-UHFFFAOYSA-N
XLogP5.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-2-(hydroxymethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 156854434
1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
CID 175721929
phenyl N-[3-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164584375
1-[3-chloro-2-(hydroxymethyl)phenyl]-3-(3,5-dibromophenyl)urea
CID 156854573
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
CID 156854563
1-(3,5-dichlorophenyl)-3-[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747484
1-(3-bromo-5-fluorophenyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
CID 156854541
N-[3-bromo-2-(hydroxymethyl)phenyl]acetamide
CID 130718807
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 156854666
1-(3-bromophenyl)-3-[3-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854728
1-(3,5-dichlorophenyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
CID 166747549

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea (CID 166747576) is 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea is O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cccc(Br)c1CO.
What is the InChIKey of 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea?
The InChIKey is UQTONZQJTVDEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3N2O3/c16-12-2-1-3-13(11(12)7-23)22-14(24)21-9-4-8(17)5-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24).
What are the key properties of 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea?
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea has a molecular weight of 439.62 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 166747576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).