bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane

C32H30Cl4F9N3O6 — CID 157266050

IUPACbis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
SMILESC.C.C.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.O=C1Nc2ccc(Cl)cc2C(Cl)(C(F)(F)F)O1
InChIInChI=1S/2C10H7ClF3NO2.C9H4Cl2F3NO2.3CH4/c2*1-9(10(12,13)14)6-4-5(11)2-3-7(6)15-8(16)17-9;10-4-1-2-6-5(3-4)8(11,9(12,13)14)17-7(16)15-6;;;/h2*2-4H,1H3,(H,15,16);1-3H,(H,15,16);3*1H4
InChIKeyAXZWBUWBBLVROT-UHFFFAOYSA-N
MW865.40 g/mol
LogP13.12
Rot. Bonds

About bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane

bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane (PubChem CID 157266050) has the molecular formula C32H30Cl4F9N3O6 and a molecular weight of 865.40 g/mol. Its IUPAC name is bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane.

Molecular Properties

Compound Namebis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
PubChem CID157266050
Molecular FormulaC32H30Cl4F9N3O6
Molecular Weight865.40 g/mol
Exact Mass863.07
IUPAC Namebis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
SMILESC.C.C.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.O=C1Nc2ccc(Cl)cc2C(Cl)(C(F)(F)F)O1
InChIInChI=1S/2C10H7ClF3NO2.C9H4Cl2F3NO2.3CH4/c2*1-9(10(12,13)14)6-4-5(11)2-3-7(6)15-8(16)17-9;10-4-1-2-6-5(3-4)8(11,9(12,13)14)17-7(16)15-6;;;/h2*2-4H,1H3,(H,15,16);1-3H,(H,15,16);3*1H4
InChIKeyAXZWBUWBBLVROT-UHFFFAOYSA-N
XLogP13.12
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.40
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 127036007
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 154203375
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 44550159
(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 101346715
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-methoxybenzamide
CID 44550158
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid
CID 68717758
7-chloro-5-pentyl-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416102
7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416064

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane?
The IUPAC name of bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane (CID 157266050) is bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane.
What is the SMILES notation for bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane?
The canonical SMILES for bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane is C.C.C.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.O=C1Nc2ccc(Cl)cc2C(Cl)(C(F)(F)F)O1.
What is the InChIKey of bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane?
The InChIKey is AXZWBUWBBLVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7ClF3NO2.C9H4Cl2F3NO2.3CH4/c2*1-9(10(12,13)14)6-4-5(11)2-3-7(6)15-8(16)17-9;10-4-1-2-6-5(3-4)8(11,9(12,13)14)17-7(16)15-6;;;/h2*2-4H,1H3,(H,15,16);1-3H,(H,15,16);3*1H4.
What are the key properties of bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane?
bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane has a molecular weight of 865.40 g/mol, XLogP of 13.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane is sourced from PubChem (CID 157266050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).