1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea

C13H14BrF3N2O — CID 169150580

IUPAC1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
SMILESC=C(CCC(F)(F)F)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H14BrF3N2O/c1-9(5-6-13(15,16)17)19-12(20)18-8-10-3-2-4-11(14)7-10/h2-4,7H,1,5-6,8H2,(H2,18,19,20)
InChIKeyXVZHBYWDULJMDH-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.10
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea

1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea (PubChem CID 169150580) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
PubChem CID169150580
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
SMILESC=C(CCC(F)(F)F)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H14BrF3N2O/c1-9(5-6-13(15,16)17)19-12(20)18-8-10-3-2-4-11(14)7-10/h2-4,7H,1,5-6,8H2,(H2,18,19,20)
InChIKeyXVZHBYWDULJMDH-UHFFFAOYSA-N
XLogP4.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea (CID 169150580) is 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea is C=C(CCC(F)(F)F)NC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The InChIKey is XVZHBYWDULJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c1-9(5-6-13(15,16)17)19-12(20)18-8-10-3-2-4-11(14)7-10/h2-4,7H,1,5-6,8H2,(H2,18,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea has a molecular weight of 351.17 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea is sourced from PubChem (CID 169150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).