(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate

C11H8Cl2F3NO2 — CID 88682315

IUPAC(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
SMILESCC(=NOC(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C11H8Cl2F3NO2/c1-6(9(12)13)17-19-10(18)7-3-2-4-8(5-7)11(14,15)16/h2-5,9H,1H3
InChIKeySSCNOFJDIIJVAY-UHFFFAOYSA-N
MW314.09 g/mol
LogP4.04
Rot. Bonds3

About (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate

(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate (PubChem CID 88682315) has the molecular formula C11H8Cl2F3NO2 and a molecular weight of 314.09 g/mol. Its IUPAC name is (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
PubChem CID88682315
Molecular FormulaC11H8Cl2F3NO2
Molecular Weight314.09 g/mol
Exact Mass312.99
IUPAC Name(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
SMILESCC(=NOC(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C11H8Cl2F3NO2/c1-6(9(12)13)17-19-10(18)7-3-2-4-8(5-7)11(14,15)16/h2-5,9H,1H3
InChIKeySSCNOFJDIIJVAY-UHFFFAOYSA-N
XLogP4.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
bromo 3-(trifluoromethyl)benzoate
CID 121344380
[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2808357
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 15603337
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2821532
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate?
The IUPAC name of (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate (CID 88682315) is (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate is CC(=NOC(=O)c1cccc(C(F)(F)F)c1)C(Cl)Cl.
What is the InChIKey of (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate?
The InChIKey is SSCNOFJDIIJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO2/c1-6(9(12)13)17-19-10(18)7-3-2-4-8(5-7)11(14,15)16/h2-5,9H,1H3.
What are the key properties of (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate?
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate has a molecular weight of 314.09 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 88682315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).