1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C18H11BrClF3N2O2 — CID 90831668

IUPAC1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Br)c2ccc(O)cc12
InChIInChI=1S/C18H11BrClF3N2O2/c19-14-4-6-16(12-8-10(26)2-3-11(12)14)25-17(27)24-9-1-5-15(20)13(7-9)18(21,22)23/h1-8,26H,(H2,24,25,27)
InChIKeyCIDOSXCTKSJPOY-UHFFFAOYSA-N
MW459.65 g/mol
LogP6.62
Rot. Bonds2

About 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 90831668) has the molecular formula C18H11BrClF3N2O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID90831668
Molecular FormulaC18H11BrClF3N2O2
Molecular Weight459.65 g/mol
Exact Mass457.96
IUPAC Name1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Br)c2ccc(O)cc12
InChIInChI=1S/C18H11BrClF3N2O2/c19-14-4-6-16(12-8-10(26)2-3-11(12)14)25-17(27)24-9-1-5-15(20)13(7-9)18(21,22)23/h1-8,26H,(H2,24,25,27)
InChIKeyCIDOSXCTKSJPOY-UHFFFAOYSA-N
XLogP6.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea
CID 25226526
1-(2-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788337
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 90831668) is 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Br)c2ccc(O)cc12.
What is the InChIKey of 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CIDOSXCTKSJPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF3N2O2/c19-14-4-6-16(12-8-10(26)2-3-11(12)14)25-17(27)24-9-1-5-15(20)13(7-9)18(21,22)23/h1-8,26H,(H2,24,25,27).
What are the key properties of 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 459.65 g/mol, XLogP of 6.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90831668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).