4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid

C17H12Cl2F3NO2 — CID 58497952

IUPAC4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H12Cl2F3NO2/c1-9-4-13(2-3-14(9)15(24)25)23-8-16(23,17(20,21)22)10-5-11(18)7-12(19)6-10/h2-7H,8H2,1H3,(H,24,25)
InChIKeyAUSBOMXVIOIVEC-UHFFFAOYSA-N
MW390.19 g/mol
LogP5.28
Rot. Bonds3

About 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid

4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid (PubChem CID 58497952) has the molecular formula C17H12Cl2F3NO2 and a molecular weight of 390.19 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid
PubChem CID58497952
Molecular FormulaC17H12Cl2F3NO2
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H12Cl2F3NO2/c1-9-4-13(2-3-14(9)15(24)25)23-8-16(23,17(20,21)22)10-5-11(18)7-12(19)6-10/h2-7H,8H2,1H3,(H,24,25)
InChIKeyAUSBOMXVIOIVEC-UHFFFAOYSA-N
XLogP5.28
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid (CID 58497952) is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid is Cc1cc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid?
The InChIKey is AUSBOMXVIOIVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2/c1-9-4-13(2-3-14(9)15(24)25)23-8-16(23,17(20,21)22)10-5-11(18)7-12(19)6-10/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid?
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid has a molecular weight of 390.19 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58497952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).