2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate

C21H24ClF3N2O3 — CID 144572449

IUPAC2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate
SMILESCC.O=Cc1c(Cl)cccc1C(F)(F)F.[H]/N=C(\C)c1ccc(C(=O)OC)cc1NC
InChIInChI=1S/C11H14N2O2.C8H4ClF3O.C2H6/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2;9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-2/h4-6,12-13H,1-3H3;1-4H;1-2H3/b12-7+;;
InChIKeyTZPVOYFTHCVQES-CURPJKDSSA-N
MW444.88 g/mol
LogP6.10
Rot. Bonds4

About 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate

2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate (PubChem CID 144572449) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate
PubChem CID144572449
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Name2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate
SMILESCC.O=Cc1c(Cl)cccc1C(F)(F)F.[H]/N=C(\C)c1ccc(C(=O)OC)cc1NC
InChIInChI=1S/C11H14N2O2.C8H4ClF3O.C2H6/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2;9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-2/h4-6,12-13H,1-3H3;1-4H;1-2H3/b12-7+;;
InChIKeyTZPVOYFTHCVQES-CURPJKDSSA-N
XLogP6.10
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(methylamino)-4-propanimidoylbenzoate
CID 174256132
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
4,5-dichloro-2-ethanimidoyl-N-methylaniline;ethane
CID 144540373
N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 146217334
CID 145169423
CID 145169423
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 4-(methylamino)-3-propanimidoylbenzoate
CID 123868195
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
5-bromo-2-ethanimidoyl-N-methylaniline
CID 145062110

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate?
The IUPAC name of 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate (CID 144572449) is 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate is CC.O=Cc1c(Cl)cccc1C(F)(F)F.[H]/N=C(\C)c1ccc(C(=O)OC)cc1NC.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate?
The InChIKey is TZPVOYFTHCVQES-CURPJKDSSA-N. The full InChI is InChI=1S/C11H14N2O2.C8H4ClF3O.C2H6/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2;9-7-3-1-2-6(5(7)4-13)8(10,11)12;1-2/h4-6,12-13H,1-3H3;1-4H;1-2H3/b12-7+;;.
What are the key properties of 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate?
2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate has a molecular weight of 444.88 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate is sourced from PubChem (CID 144572449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).