5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

C13H4Cl3F6NO — CID 88670687

IUPAC5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cl)c(C(F)(F)F)c1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H4Cl3F6NO/c14-5-1-4(12(17,18)19)2-6(15)8(5)9-10(13(20,21)22)7(16)3-23-11(9)24/h1-3H,(H,23,24)
InChIKeyBTTOTOLVQIZYMI-UHFFFAOYSA-N
MW410.53 g/mol
LogP6.04
Rot. Bonds1

About 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 88670687) has the molecular formula C13H4Cl3F6NO and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID88670687
Molecular FormulaC13H4Cl3F6NO
Molecular Weight410.53 g/mol
Exact Mass408.93
IUPAC Name5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cl)c(C(F)(F)F)c1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H4Cl3F6NO/c14-5-1-4(12(17,18)19)2-6(15)8(5)9-10(13(20,21)22)7(16)3-23-11(9)24/h1-3H,(H,23,24)
InChIKeyBTTOTOLVQIZYMI-UHFFFAOYSA-N
XLogP6.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (CID 88670687) is 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(Cl)c(C(F)(F)F)c1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BTTOTOLVQIZYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F6NO/c14-5-1-4(12(17,18)19)2-6(15)8(5)9-10(13(20,21)22)7(16)3-23-11(9)24/h1-3H,(H,23,24).
What are the key properties of 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 410.53 g/mol, XLogP of 6.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 88670687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).