3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one

C21H22ClF3N2O3 — CID 118429124

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one
SMILESCCOc1cccc2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C(CCN(C)C)O2
InChIInChI=1S/C21H22ClF3N2O3/c1-4-29-16-6-5-7-17-19(16)20(28)27(18(30-17)10-11-26(2)3)13-8-9-15(22)14(12-13)21(23,24)25/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyANHPBJPGDDWVFQ-UHFFFAOYSA-N
MW442.87 g/mol
LogP5.07
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one (PubChem CID 118429124) has the molecular formula C21H22ClF3N2O3 and a molecular weight of 442.87 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one
PubChem CID118429124
Molecular FormulaC21H22ClF3N2O3
Molecular Weight442.87 g/mol
Exact Mass442.13
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one
SMILESCCOc1cccc2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C(CCN(C)C)O2
InChIInChI=1S/C21H22ClF3N2O3/c1-4-29-16-6-5-7-17-19(16)20(28)27(18(30-17)10-11-26(2)3)13-8-9-15(22)14(12-13)21(23,24)25/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyANHPBJPGDDWVFQ-UHFFFAOYSA-N
XLogP5.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one (CID 118429124) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one is CCOc1cccc2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C(CCN(C)C)O2.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one?
The InChIKey is ANHPBJPGDDWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3/c1-4-29-16-6-5-7-17-19(16)20(28)27(18(30-17)10-11-26(2)3)13-8-9-15(22)14(12-13)21(23,24)25/h5-9,12,18H,4,10-11H2,1-3H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one has a molecular weight of 442.87 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 118429124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).