N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide

C19H15Cl2F3N2O3 — CID 22752462

IUPACN-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCl)N1c2cc(Cl)ccc2OC(c2ccccc2)C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N2O3/c20-9-16(27)26-13-8-12(21)6-7-15(13)29-17(11-4-2-1-3-5-11)14(26)10-25-18(28)19(22,23)24/h1-8,14,17H,9-10H2,(H,25,28)
InChIKeyRIYNLHALRRSVAI-UHFFFAOYSA-N
MW447.24 g/mol
LogP4.09
Rot. Bonds4

About N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 22752462) has the molecular formula C19H15Cl2F3N2O3 and a molecular weight of 447.24 g/mol. Its IUPAC name is N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID22752462
Molecular FormulaC19H15Cl2F3N2O3
Molecular Weight447.24 g/mol
Exact Mass446.04
IUPAC NameN-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCl)N1c2cc(Cl)ccc2OC(c2ccccc2)C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N2O3/c20-9-16(27)26-13-8-12(21)6-7-15(13)29-17(11-4-2-1-3-5-11)14(26)10-25-18(28)19(22,23)24/h1-8,14,17H,9-10H2,(H,25,28)
InChIKeyRIYNLHALRRSVAI-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2-chlorophenoxazin-10-yl)ethanone
CID 10803696
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CID 22752282
[5-chloro-2-(4-chlorophenyl)-2H-1,3-benzoxazol-3-yl]-phenylmethanone
CID 2806676
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
N-[(6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86599857
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
N-(2,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962504
2,2,2-trifluoro-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 110443194
3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 86246603
(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 87209611

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 22752462) is N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide is O=C(CCl)N1c2cc(Cl)ccc2OC(c2ccccc2)C1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is RIYNLHALRRSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3/c20-9-16(27)26-13-8-12(21)6-7-15(13)29-17(11-4-2-1-3-5-11)14(26)10-25-18(28)19(22,23)24/h1-8,14,17H,9-10H2,(H,25,28).
What are the key properties of N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 447.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-4-(2-chloroacetyl)-2-phenyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22752462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).