4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one

C16H8BrF3O2 — CID 162572912

IUPAC4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one
SMILESO=c1oc(C(F)(F)F)c(-c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C16H8BrF3O2/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15(21)22-14(13)16(18,19)20/h1-8H
InChIKeyMYCBPMFWUQSCPJ-UHFFFAOYSA-N
MW369.14 g/mol
LogP5.24
Rot. Bonds1

About 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one

4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one (PubChem CID 162572912) has the molecular formula C16H8BrF3O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one
PubChem CID162572912
Molecular FormulaC16H8BrF3O2
Molecular Weight369.14 g/mol
Exact Mass367.97
IUPAC Name4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one
SMILESO=c1oc(C(F)(F)F)c(-c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C16H8BrF3O2/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15(21)22-14(13)16(18,19)20/h1-8H
InChIKeyMYCBPMFWUQSCPJ-UHFFFAOYSA-N
XLogP5.24
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.14
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one?
The IUPAC name of 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one (CID 162572912) is 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one is O=c1oc(C(F)(F)F)c(-c2cccc(Br)c2)c2ccccc12.
What is the InChIKey of 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one?
The InChIKey is MYCBPMFWUQSCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3O2/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15(21)22-14(13)16(18,19)20/h1-8H.
What are the key properties of 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one?
4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one has a molecular weight of 369.14 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(trifluoromethyl)isochromen-1-one is sourced from PubChem (CID 162572912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).