bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid

C22H24Cl5F2N2O8P — CID 160544005

IUPACbis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid
SMILESCCC(=O)Nc1ccc(F)c(Cl)c1C.CCC(=O)O.Cc1c(N)ccc(F)c1Cl.O=C=O.O=C=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H11ClFNO.C7H7ClFN.C3H6O2.2CO2.Cl3OP/c1-3-9(14)13-8-5-4-7(12)10(11)6(8)2;1-4-6(10)3-2-5(9)7(4)8;1-2-3(4)5;2*2-1-3;1-5(2,3)4/h4-5H,3H2,1-2H3,(H,13,14);2-3H,10H2,1H3;2H2,1H3,(H,4,5);;;
InChIKeyQXEGPILKNPKCQR-UHFFFAOYSA-N
MW690.67 g/mol
LogP7.63
Rot. Bonds3

About bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid

bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid (PubChem CID 160544005) has the molecular formula C22H24Cl5F2N2O8P and a molecular weight of 690.67 g/mol. Its IUPAC name is bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid.

Molecular Properties

Compound Namebis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid
PubChem CID160544005
Molecular FormulaC22H24Cl5F2N2O8P
Molecular Weight690.67 g/mol
Exact Mass687.97
IUPAC Namebis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid
SMILESCCC(=O)Nc1ccc(F)c(Cl)c1C.CCC(=O)O.Cc1c(N)ccc(F)c1Cl.O=C=O.O=C=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H11ClFNO.C7H7ClFN.C3H6O2.2CO2.Cl3OP/c1-3-9(14)13-8-5-4-7(12)10(11)6(8)2;1-4-6(10)3-2-5(9)7(4)8;1-2-3(4)5;2*2-1-3;1-5(2,3)4/h4-5H,3H2,1-2H3,(H,13,14);2-3H,10H2,1H3;2H2,1H3,(H,4,5);;;
InChIKeyQXEGPILKNPKCQR-UHFFFAOYSA-N
XLogP7.63
TPSA177.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.67
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluoro-2-methylphenyl)propanamide
CID 159195412
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-(2-chloro-3-methylphenyl)propanamide
CID 130161458
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
N-[2-(aminomethyl)-4-chlorophenyl]propanamide
CID 66877518
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
3-amino-2-chloro-N-(3-fluoro-2-methylphenyl)benzamide
CID 112575791
ethane;N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]propanamide
CID 166140446
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
2-amino-N-[2-methyl-3-(propanoylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 62788927
N-(4-amino-2-methylphenyl)propanamide
CID 839309

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid?
The IUPAC name of bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid (CID 160544005) is bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid.
What is the SMILES notation for bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid?
The canonical SMILES for bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid is CCC(=O)Nc1ccc(F)c(Cl)c1C.CCC(=O)O.Cc1c(N)ccc(F)c1Cl.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid?
The InChIKey is QXEGPILKNPKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO.C7H7ClFN.C3H6O2.2CO2.Cl3OP/c1-3-9(14)13-8-5-4-7(12)10(11)6(8)2;1-4-6(10)3-2-5(9)7(4)8;1-2-3(4)5;2*2-1-3;1-5(2,3)4/h4-5H,3H2,1-2H3,(H,13,14);2-3H,10H2,1H3;2H2,1H3,(H,4,5);;;.
What are the key properties of bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid?
bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid has a molecular weight of 690.67 g/mol, XLogP of 7.63, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);3-chloro-4-fluoro-2-methylaniline;N-(3-chloro-4-fluoro-2-methylphenyl)propanamide;phosphoryl trichloride;propanoic acid is sourced from PubChem (CID 160544005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).