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

C10H9ClF5NO — CID 10755889

IUPAC4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H9ClF5NO/c11-8-2-1-7(17)3-6(8)4-18-5-9(12,13)10(14,15)16/h1-3H,4-5,17H2
InChIKeyHMWRAFFKXHDDJH-UHFFFAOYSA-N
MW289.63 g/mol
LogP3.64
Rot. Bonds4

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

4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline (PubChem CID 10755889) has the molecular formula C10H9ClF5NO and a molecular weight of 289.63 g/mol. Its IUPAC name is 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
PubChem CID10755889
Molecular FormulaC10H9ClF5NO
Molecular Weight289.63 g/mol
Exact Mass289.03
IUPAC Name4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H9ClF5NO/c11-8-2-1-7(17)3-6(8)4-18-5-9(12,13)10(14,15)16/h1-3H,4-5,17H2
InChIKeyHMWRAFFKXHDDJH-UHFFFAOYSA-N
XLogP3.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 53.64
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-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The IUPAC name of 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline (CID 10755889) is 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline.
What is the SMILES notation for 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The canonical SMILES for 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline is Nc1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The InChIKey is HMWRAFFKXHDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF5NO/c11-8-2-1-7(17)3-6(8)4-18-5-9(12,13)10(14,15)16/h1-3H,4-5,17H2.
What are the key properties of 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline has a molecular weight of 289.63 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline is sourced from PubChem (CID 10755889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).