acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide

C24H22Br2Cl2F8N2O4 — CID 161211234

IUPACacetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(Cl)cc(C(C)(F)C(F)(F)F)cc1Br.CC(=O)OC(C)=O.CC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrClF4NO.C9H7BrClF4N.C4H6O3/c1-5(19)18-9-7(12)3-6(4-8(9)13)10(2,14)11(15,16)17;1-8(12,9(13,14)15)4-2-5(10)7(16)6(11)3-4;1-3(5)7-4(2)6/h3-4H,1-2H3,(H,18,19);2-3H,16H2,1H3;1-2H3
InChIKeyUWGJMLZBHKOCIA-UHFFFAOYSA-N
MW785.15 g/mol
LogP9.34
Rot. Bonds3

About acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide

acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide (PubChem CID 161211234) has the molecular formula C24H22Br2Cl2F8N2O4 and a molecular weight of 785.15 g/mol. Its IUPAC name is acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Nameacetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide
PubChem CID161211234
Molecular FormulaC24H22Br2Cl2F8N2O4
Molecular Weight785.15 g/mol
Exact Mass781.92
IUPAC Nameacetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(Cl)cc(C(C)(F)C(F)(F)F)cc1Br.CC(=O)OC(C)=O.CC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrClF4NO.C9H7BrClF4N.C4H6O3/c1-5(19)18-9-7(12)3-6(4-8(9)13)10(2,14)11(15,16)17;1-8(12,9(13,14)15)4-2-5(10)7(16)6(11)3-4;1-3(5)7-4(2)6/h3-4H,1-2H3,(H,18,19);2-3H,16H2,1H3;1-2H3
InChIKeyUWGJMLZBHKOCIA-UHFFFAOYSA-N
XLogP9.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.15
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide with MolForge

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Related Compounds

N-(4-amino-2,6-dichlorophenyl)-2-(3,3-dimethylbutoxy)propanamide
CID 66232439
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
CID 12858544
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
N-(4-amino-2-chloro-6-fluorophenyl)acetamide
CID 2779532
4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide
CID 88980242
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-methylpropanamide
CID 107611878
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
N-(4-bromo-2,6-dichlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287359
[2-(4-amino-3-bromo-5-fluorophenyl)propan-2-ylamino] acetate
CID 174658549
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
N-(2-bromo-6-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107612455

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide?
The IUPAC name of acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide (CID 161211234) is acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide.
What is the SMILES notation for acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide?
The canonical SMILES for acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide is CC(=O)Nc1c(Cl)cc(C(C)(F)C(F)(F)F)cc1Br.CC(=O)OC(C)=O.CC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)F.
What is the InChIKey of acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide?
The InChIKey is UWGJMLZBHKOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF4NO.C9H7BrClF4N.C4H6O3/c1-5(19)18-9-7(12)3-6(4-8(9)13)10(2,14)11(15,16)17;1-8(12,9(13,14)15)4-2-5(10)7(16)6(11)3-4;1-3(5)7-4(2)6/h3-4H,1-2H3,(H,18,19);2-3H,16H2,1H3;1-2H3.
What are the key properties of acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide?
acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide has a molecular weight of 785.15 g/mol, XLogP of 9.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)aniline;N-[2-bromo-6-chloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 161211234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).