4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline

C11H9ClF7NO — CID 19812479

IUPAC4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9ClF7NO/c12-8-2-1-7(20)3-6(8)4-21-5-9(13,14)10(15,16)11(17,18)19/h1-3H,4-5,20H2
InChIKeyHIQZGVXWVIGXDQ-UHFFFAOYSA-N
MW339.64 g/mol
LogP4.27
Rot. Bonds5

About 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline

4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline (PubChem CID 19812479) has the molecular formula C11H9ClF7NO and a molecular weight of 339.64 g/mol. Its IUPAC name is 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline
PubChem CID19812479
Molecular FormulaC11H9ClF7NO
Molecular Weight339.64 g/mol
Exact Mass339.03
IUPAC Name4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9ClF7NO/c12-8-2-1-7(20)3-6(8)4-21-5-9(13,14)10(15,16)11(17,18)19/h1-3H,4-5,20H2
InChIKeyHIQZGVXWVIGXDQ-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline?
The IUPAC name of 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline (CID 19812479) is 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline.
What is the SMILES notation for 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline?
The canonical SMILES for 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline is Nc1ccc(Cl)c(COCC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline?
The InChIKey is HIQZGVXWVIGXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF7NO/c12-8-2-1-7(20)3-6(8)4-21-5-9(13,14)10(15,16)11(17,18)19/h1-3H,4-5,20H2.
What are the key properties of 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline?
4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline has a molecular weight of 339.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)aniline is sourced from PubChem (CID 19812479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).