1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C15H12BrF3N2O2 — CID 3559637

IUPAC1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3N2O2/c16-13-4-2-1-3-10(13)9-20-14(22)21-11-5-7-12(8-6-11)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyFYIDJJFFSNCEHS-UHFFFAOYSA-N
MW389.17 g/mol
LogP4.67
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 3559637) has the molecular formula C15H12BrF3N2O2 and a molecular weight of 389.17 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID3559637
Molecular FormulaC15H12BrF3N2O2
Molecular Weight389.17 g/mol
Exact Mass388.00
IUPAC Name1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3N2O2/c16-13-4-2-1-3-10(13)9-20-14(22)21-11-5-7-12(8-6-11)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyFYIDJJFFSNCEHS-UHFFFAOYSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
2-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4844198
1-[2-(2-bromophenyl)ethyl]-3-(4-phenoxyphenyl)urea
CID 108900492
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
5-[(2-bromophenyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157990

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 3559637) is 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCc1ccccc1Br)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FYIDJJFFSNCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O2/c16-13-4-2-1-3-10(13)9-20-14(22)21-11-5-7-12(8-6-11)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 389.17 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 3559637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).