3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one

C19H19BrF3NO2 — CID 67015533

IUPAC3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one
SMILESCOc1ccc(C(=O)CC(CCCC(F)(F)F)c2ccc(Br)cc2)cn1
InChIInChI=1S/C19H19BrF3NO2/c1-26-18-9-6-15(12-24-18)17(25)11-14(3-2-10-19(21,22)23)13-4-7-16(20)8-5-13/h4-9,12,14H,2-3,10-11H2,1H3
InChIKeyRWEWCBYHZVZQDM-UHFFFAOYSA-N
MW430.26 g/mol
LogP5.94
Rot. Bonds8

About 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one

3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one (PubChem CID 67015533) has the molecular formula C19H19BrF3NO2 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one
PubChem CID67015533
Molecular FormulaC19H19BrF3NO2
Molecular Weight430.26 g/mol
Exact Mass429.06
IUPAC Name3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one
SMILESCOc1ccc(C(=O)CC(CCCC(F)(F)F)c2ccc(Br)cc2)cn1
InChIInChI=1S/C19H19BrF3NO2/c1-26-18-9-6-15(12-24-18)17(25)11-14(3-2-10-19(21,22)23)13-4-7-16(20)8-5-13/h4-9,12,14H,2-3,10-11H2,1H3
InChIKeyRWEWCBYHZVZQDM-UHFFFAOYSA-N
XLogP5.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one?
The IUPAC name of 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one (CID 67015533) is 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one is COc1ccc(C(=O)CC(CCCC(F)(F)F)c2ccc(Br)cc2)cn1.
What is the InChIKey of 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one?
The InChIKey is RWEWCBYHZVZQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3NO2/c1-26-18-9-6-15(12-24-18)17(25)11-14(3-2-10-19(21,22)23)13-4-7-16(20)8-5-13/h4-9,12,14H,2-3,10-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one?
3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one has a molecular weight of 430.26 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7,7,7-trifluoro-1-(6-methoxy-3-pyridinyl)heptan-1-one is sourced from PubChem (CID 67015533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).