1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one

C14H9BrClF3N2O2 — CID 155321375

IUPAC1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1c(Br)cccc1Oc1ncc(Cl)cn1
InChIInChI=1S/C14H9BrClF3N2O2/c15-9-2-1-3-11(23-13-20-6-8(16)7-21-13)12(9)10(22)4-5-14(17,18)19/h1-3,6-7H,4-5H2
InChIKeyVASUFGPVPPLHEL-UHFFFAOYSA-N
MW409.59 g/mol
LogP5.21
Rot. Bonds5

About 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one

1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 155321375) has the molecular formula C14H9BrClF3N2O2 and a molecular weight of 409.59 g/mol. Its IUPAC name is 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one
PubChem CID155321375
Molecular FormulaC14H9BrClF3N2O2
Molecular Weight409.59 g/mol
Exact Mass407.95
IUPAC Name1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1c(Br)cccc1Oc1ncc(Cl)cn1
InChIInChI=1S/C14H9BrClF3N2O2/c15-9-2-1-3-11(23-13-20-6-8(16)7-21-13)12(9)10(22)4-5-14(17,18)19/h1-3,6-7H,4-5H2
InChIKeyVASUFGPVPPLHEL-UHFFFAOYSA-N
XLogP5.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one
CID 135371474
5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol
CID 167625567
7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)indole
CID 163275949
1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 162752920
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
5-chloro-2-(2-iodophenoxy)pyrimidine
CID 79556845
5-(5-chloropyrimidin-2-yl)oxy-4-ethyl-2-(trifluoromethyl)quinazoline
CID 169171576
4-(5-chloropyrimidin-2-yl)oxy-3H-1,3-benzoxazol-2-one
CID 163275935
1-bromo-2-chloro-3-(2,2,2-trifluoroethoxy)benzene
CID 156587176
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one (CID 155321375) is 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1c(Br)cccc1Oc1ncc(Cl)cn1.
What is the InChIKey of 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is VASUFGPVPPLHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3N2O2/c15-9-2-1-3-11(23-13-20-6-8(16)7-21-13)12(9)10(22)4-5-14(17,18)19/h1-3,6-7H,4-5H2.
What are the key properties of 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one?
1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 409.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 155321375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).