2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide

C20H20Cl2FNO2 — CID 86716329

IUPAC2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FNO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(23)19(16)22/h1-7,14,17H,8-12H2,(H,24,25)
InChIKeyLPJZCUNIFPBMAB-UHFFFAOYSA-N
MW396.29 g/mol
LogP5.07
Rot. Bonds5

About 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide

2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide (PubChem CID 86716329) has the molecular formula C20H20Cl2FNO2 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide
PubChem CID86716329
Molecular FormulaC20H20Cl2FNO2
Molecular Weight396.29 g/mol
Exact Mass395.09
IUPAC Name2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FNO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(23)19(16)22/h1-7,14,17H,8-12H2,(H,24,25)
InChIKeyLPJZCUNIFPBMAB-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide (CID 86716329) is 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide is O=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide?
The InChIKey is LPJZCUNIFPBMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(23)19(16)22/h1-7,14,17H,8-12H2,(H,24,25).
What are the key properties of 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide?
2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide has a molecular weight of 396.29 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 86716329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).