2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid

C16H20Cl2F3NO2 — CID 70479534

IUPAC2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid
SMILESCCC(Cl)CCC(Cl)Cc1ccc(NCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C16H20Cl2F3NO2/c1-2-11(17)4-5-12(18)7-10-3-6-14(22-9-15(23)24)13(8-10)16(19,20)21/h3,6,8,11-12,22H,2,4-5,7,9H2,1H3,(H,23,24)
InChIKeyPZXQQYOKXAASIU-UHFFFAOYSA-N
MW386.24 g/mol
LogP5.15
Rot. Bonds9

About 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid

2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid (PubChem CID 70479534) has the molecular formula C16H20Cl2F3NO2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid
PubChem CID70479534
Molecular FormulaC16H20Cl2F3NO2
Molecular Weight386.24 g/mol
Exact Mass385.08
IUPAC Name2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid
SMILESCCC(Cl)CCC(Cl)Cc1ccc(NCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C16H20Cl2F3NO2/c1-2-11(17)4-5-12(18)7-10-3-6-14(22-9-15(23)24)13(8-10)16(19,20)21/h3,6,8,11-12,22H,2,4-5,7,9H2,1H3,(H,23,24)
InChIKeyPZXQQYOKXAASIU-UHFFFAOYSA-N
XLogP5.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid (CID 70479534) is 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid is CCC(Cl)CCC(Cl)Cc1ccc(NCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid?
The InChIKey is PZXQQYOKXAASIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2F3NO2/c1-2-11(17)4-5-12(18)7-10-3-6-14(22-9-15(23)24)13(8-10)16(19,20)21/h3,6,8,11-12,22H,2,4-5,7,9H2,1H3,(H,23,24).
What are the key properties of 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid?
2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid has a molecular weight of 386.24 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 70479534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).