1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

C13H6BrClF4O — CID 138978453

IUPAC1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(-c2cc(Cl)cc(Br)c2)ccc1OC(F)(F)F
InChIInChI=1S/C13H6BrClF4O/c14-9-3-8(4-10(15)6-9)7-1-2-12(11(16)5-7)20-13(17,18)19/h1-6H
InChIKeyNVVXOVWHNRNXQG-UHFFFAOYSA-N
MW369.54 g/mol
LogP5.81
Rot. Bonds2

About 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (PubChem CID 138978453) has the molecular formula C13H6BrClF4O and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
PubChem CID138978453
Molecular FormulaC13H6BrClF4O
Molecular Weight369.54 g/mol
Exact Mass367.92
IUPAC Name1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(-c2cc(Cl)cc(Br)c2)ccc1OC(F)(F)F
InChIInChI=1S/C13H6BrClF4O/c14-9-3-8(4-10(15)6-9)7-1-2-12(11(16)5-7)20-13(17,18)19/h1-6H
InChIKeyNVVXOVWHNRNXQG-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (CID 138978453) is 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is Fc1cc(-c2cc(Cl)cc(Br)c2)ccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is NVVXOVWHNRNXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF4O/c14-9-3-8(4-10(15)6-9)7-1-2-12(11(16)5-7)20-13(17,18)19/h1-6H.
What are the key properties of 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?
1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 369.54 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 138978453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).