1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one

C18H19ClF3NO2 — CID 67305220

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2cc(C(F)(F)F)ccc2Cl)c(=O)c1
InChIInChI=1S/C18H19ClF3NO2/c1-2-3-4-9-25-15-7-8-23(17(24)11-15)12-13-10-14(18(20,21)22)5-6-16(13)19/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyKPBXNHAVOCUUNH-UHFFFAOYSA-N
MW373.80 g/mol
LogP5.14
Rot. Bonds7

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one

1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one (PubChem CID 67305220) has the molecular formula C18H19ClF3NO2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one
PubChem CID67305220
Molecular FormulaC18H19ClF3NO2
Molecular Weight373.80 g/mol
Exact Mass373.11
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2cc(C(F)(F)F)ccc2Cl)c(=O)c1
InChIInChI=1S/C18H19ClF3NO2/c1-2-3-4-9-25-15-7-8-23(17(24)11-15)12-13-10-14(18(20,21)22)5-6-16(13)19/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyKPBXNHAVOCUUNH-UHFFFAOYSA-N
XLogP5.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.80
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one (CID 67305220) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one is CCCCCOc1ccn(Cc2cc(C(F)(F)F)ccc2Cl)c(=O)c1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one?
The InChIKey is KPBXNHAVOCUUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO2/c1-2-3-4-9-25-15-7-8-23(17(24)11-15)12-13-10-14(18(20,21)22)5-6-16(13)19/h5-8,10-11H,2-4,9,12H2,1H3.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one?
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one has a molecular weight of 373.80 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-pentoxypyridin-2-one is sourced from PubChem (CID 67305220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).